Enhancing the hydrogen evolution reaction by non-precious transition metal (Non-metal) atom doping in defective MoSi2N4 monolayer
[Display omitted] •The HER performance of the MoSi2N4 monolayer with non-noble metal (non-metal) doping.•The O, P, Fe and Nb doped MoSi2N4 present a near-zero ΔGH.•The “states filling” model well explains the novel HER activities.•The energy level of the first unoccupied states modulates the hydroge...
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| Published in | Applied surface science Vol. 563; p. 150388 |
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| Main Authors | , , , , , , , , |
| Format | Journal Article |
| Language | English |
| Published |
Elsevier B.V
15.10.2021
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| Subjects | |
| Online Access | Get full text |
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| Abstract | [Display omitted]
•The HER performance of the MoSi2N4 monolayer with non-noble metal (non-metal) doping.•The O, P, Fe and Nb doped MoSi2N4 present a near-zero ΔGH.•The “states filling” model well explains the novel HER activities.•The energy level of the first unoccupied states modulates the hydrogen binding strength.
Two-dimensional (2D) hydrogen evolution reaction (HER) electrocatalysts have attracted great attention due to their unique electronic properties and high activities. Recently, a new 2D monolayer material of MoSi2N4 has been successfully synthesized and its semiconducting property and excellent ambient stability have also been demonstrated (Science 2020, 369, 670). Here, a systematic screening of catalysts for HER among N- and Si-defective MoSi2N4-supported single non-precious transition metal (TM) and non-metal (NM) atom catalysts is performed by means of density functional theory (DFT) calculations. Interestingly, the single O/P/Fe/Nb atom doped N-(Si-) defective MoSi2N4 monolayer were found to possess excellent HER performance presenting a near-zero ΔGH, which is comparable to or even better than the state-of-the-art Pt-based materials. Moreover, the novel HER activities of some TM doped structures were explained by the “states filling” model. The energy level of the first available unoccupied states for accommodating hydrogen drops after the introduction of TM atom, which modulates the hydrogen binding strength. This work opens the door for the application of MoSi2N4 monolayer and other related 2D materials in the field of energy conversion. |
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| AbstractList | [Display omitted]
•The HER performance of the MoSi2N4 monolayer with non-noble metal (non-metal) doping.•The O, P, Fe and Nb doped MoSi2N4 present a near-zero ΔGH.•The “states filling” model well explains the novel HER activities.•The energy level of the first unoccupied states modulates the hydrogen binding strength.
Two-dimensional (2D) hydrogen evolution reaction (HER) electrocatalysts have attracted great attention due to their unique electronic properties and high activities. Recently, a new 2D monolayer material of MoSi2N4 has been successfully synthesized and its semiconducting property and excellent ambient stability have also been demonstrated (Science 2020, 369, 670). Here, a systematic screening of catalysts for HER among N- and Si-defective MoSi2N4-supported single non-precious transition metal (TM) and non-metal (NM) atom catalysts is performed by means of density functional theory (DFT) calculations. Interestingly, the single O/P/Fe/Nb atom doped N-(Si-) defective MoSi2N4 monolayer were found to possess excellent HER performance presenting a near-zero ΔGH, which is comparable to or even better than the state-of-the-art Pt-based materials. Moreover, the novel HER activities of some TM doped structures were explained by the “states filling” model. The energy level of the first available unoccupied states for accommodating hydrogen drops after the introduction of TM atom, which modulates the hydrogen binding strength. This work opens the door for the application of MoSi2N4 monolayer and other related 2D materials in the field of energy conversion. |
| ArticleNumber | 150388 |
| Author | Sa, Rongjian Xiao, Chengwei Cui, Zhitao Ma, Zuju Sun, Xueqin Du, Wei Gao, Shuaishuai Zhang, Xintao Li, Qiaohong |
| Author_xml | – sequence: 1 givenname: Chengwei surname: Xiao fullname: Xiao, Chengwei organization: School of Environmental and Materials Engineering, Yantai University, Yantai 264005, PR China – sequence: 2 givenname: Rongjian orcidid: 0000-0002-8515-2438 surname: Sa fullname: Sa, Rongjian organization: Institute of Oceanography, Ocean College, Minjiang University, Fuzhou 350108, China – sequence: 3 givenname: Zhitao surname: Cui fullname: Cui, Zhitao organization: School of Environmental and Materials Engineering, Yantai University, Yantai 264005, PR China – sequence: 4 givenname: Shuaishuai surname: Gao fullname: Gao, Shuaishuai organization: School of Environmental and Materials Engineering, Yantai University, Yantai 264005, PR China – sequence: 5 givenname: Wei surname: Du fullname: Du, Wei organization: School of Environmental and Materials Engineering, Yantai University, Yantai 264005, PR China – sequence: 6 givenname: Xueqin surname: Sun fullname: Sun, Xueqin organization: School of Environmental and Materials Engineering, Yantai University, Yantai 264005, PR China – sequence: 7 givenname: Xintao surname: Zhang fullname: Zhang, Xintao organization: School of Environmental and Materials Engineering, Yantai University, Yantai 264005, PR China – sequence: 8 givenname: Qiaohong surname: Li fullname: Li, Qiaohong organization: State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China – sequence: 9 givenname: Zuju orcidid: 0000-0001-5687-862X surname: Ma fullname: Ma, Zuju email: zjma@outlook.com organization: School of Environmental and Materials Engineering, Yantai University, Yantai 264005, PR China |
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| Cites_doi | 10.1016/j.ijhydene.2013.05.126 10.1016/j.apcatb.2019.05.045 10.1016/j.apcatb.2018.12.035 10.1016/j.jelechem.2006.11.008 10.1038/nmat1752 10.1016/j.jechem.2019.05.007 10.1016/j.jpowsour.2017.04.060 10.1088/1361-6463/ab622e 10.1016/j.apsusc.2019.01.276 10.1039/C4CS00470A 10.1021/acsenergylett.6b00247 10.1038/35104599 10.1039/C9NR08969A 10.1021/acsenergylett.0c00642 10.1039/C7TA02327H 10.1021/jp048842y 10.1002/adma.201504866 10.1039/C7TA08327K 10.1021/cs500923c 10.1021/acs.jpcc.8b08914 10.1021/acscatal.6b02754 10.1039/C7TA09982G 10.1016/j.jcis.2019.04.004 10.1021/jp711929d 10.1021/acs.nanolett.8b01335 10.1039/C9TA03859K 10.1016/j.ijhydene.2019.12.074 10.1039/C4CY01162G 10.1039/C9NR08583A 10.1021/acsenergylett.7b00111 10.1007/s11467-020-0980-6 10.1016/S0013-4686(02)00329-8 10.1016/j.jechem.2020.03.061 10.1039/C6TA04082A 10.1002/smll.201800421 10.1039/C5EE00751H 10.1063/1.1564060 10.1103/PhysRevB.46.6671 10.1103/PhysRevLett.113.028304 10.1126/science.abb7023 10.1038/s41929-018-0195-1 10.1016/j.apsusc.2020.148535 10.1149/1.1856988 10.1021/acs.jpcc.9b01485 10.1021/ja408329q 10.1021/cs501970w 10.1021/acs.jpcc.9b02657 10.1038/nmat4465 10.1039/C9TA01389J 10.1103/PhysRevB.54.11169 10.1016/j.ijhydene.2015.04.032 10.1021/ja0504690 10.1039/C7CP00636E 10.1021/acs.jpcc.0c00013 10.1002/advs.201600180 10.1021/acsami.7b06795 10.1088/1361-6463/abdb6b 10.1002/jcc.20078 10.1126/science.1103197 10.1039/C8TA07749E 10.1016/j.electacta.2018.10.089 10.1002/adfm.201908708 |
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| References | Deng, Li, Xiao, Tu, Deng, Yang, Tian, Li, Ren, Bao (b0070) 2015; 8 Hu, Zhang, Yu (b0120) 2019; 478 Yuan, Shan, Li (b0095) 2020; 53 Hong, Liu, Wang, Zhou, Ma, Xu, Feng, Chen, Chen, Sun, Chen, Cheng, Ren (b0130) 2020; 369 Jain, Sadan, Ramasubramaniam (b0060) 2020; 124 Perdew, Chevary, Vosko, Jackson, Pederson, Singh, Fiolhais (b0240) 1992; 46 Tsai, Chan, Nørskov, Abild-Pedersen (b0160) 2015; 5 Liu, Zhang, Yu, Qu, Liu (b0230) 2018; 14 Sun, Zhang, Ma, Liu, Gao, Tao, Xue (b0200) 2016; 4 Liu, Zhu, Zhang, Xi, Tao, Gao, Xue (b0185) 2017; 2 J. Heyd, G.E. Scuseria, M. Ernzerhof, Hybrid functionals based on a screened Coulomb potential, J. Chem. Phys., 118 (2003) 8207–8215. Benck, Hellstern, Kibsgaard, Chakthranont, Jaramillo (b0025) 2014; 4 Gong, Cheng, Liu, Zhang, Feng, Ye, Zeng, Xie, Liu, Li (b0215) 2015; 5 A. Bafekry, M. Faraji, D.M. Hoat, M. Fadlallah, M. Shahrokhi, F. Shojaei, D. Gogova, M. Ghergherehchi, MoSi2N4 single-layer: a novel two-dimensional material with outstanding mechanical, thermal, electronic, optical, and photocatalytic properties, arXiv preprint arXiv:2009.04267, (2020). Zhang, Zhao, Guo, Chen, Dong, Liu, Han, Li, Gogotsi, Wang (b0295) 2018; 1 Jiao, Zheng, Jaroniec, Qiao (b0030) 2015; 44 Cheng, Dai, Zhang, Song (b0105) 2018; 122 Cheng, Wang, Song, Zhang (b0115) 2019; 7 Li, Tsai, Koh, Cai, Contryman, Fragapane, Zhao, Han, Manoharan, Abild-Pedersen, Norskov, Zheng (b0055) 2016; 15 Chen, Qiu, Liu, Zheng, Feng, Gao, Cao, Fu, Hu, Hu (b0170) 2017; 5 X.-S. Guo, S.-D. Guo, Tuning electronic structures, transport and piezoelectric coefficients of monolayer MoSi2N4 with biaxial strain, arXiv preprint arXiv:2008.08747, (2020). S.C. Hongbin Zeng, Yan Qi Jin, Jiawang Li, Jidong Song, Zhichen Le, Guofeng, Liang, Electron density modulation of metallic MoO2 by Ni doping to produce excellent hydrogen evolution and oxidation activities in acid, ACS Energy Lett. 5 (2020) 1908–1915. Ball, Weeda (b0015) 2015; 40 . Ye, del Angel-Vicente, Liu, Arellano-Jimenez, Peng, Wang, Li, Yakobson, Wei, Yacaman, Tour (b0050) 2016; 28 Wu, Zhao, Li, He, Liu, Zeng, Zhang, Wang (b0190) 2019; 547 Wang, Li, Wei, Sun, Yu, Hoh, Xu, Li, Ge, Chen, Su, Wang (b0310) 2020; 30 Shi, Li, Wang (b0085) 2019; 123 Zhou, Gao, Kang, Chu, Wang (b0150) 2019; 7 Nielsen, Sebastian Horch, Ib Chorkendorff, and Jens K. Nørskov*, Biomimetic Hydrogen Evolution: MoS2 Nanoparticles as Catalyst for Hydrogen Evolution, J. Am. Chen. Soc. 127 (2005) 5308–5309. Wang, Liu, Hao, Zhou, Song, Wang, Hou, Gao (b0195) 2017; 9 Xie, Zhang, Li, Grote, Zhang, Zhang, Wang, Lei, Pan, Xie (b0225) 2013; 135 Er, Ye, Frey, Kumar, Lou, Shenoy (b0090) 2018; 18 NIST Standard Reference Database 13 Li, Yang, Xiong, Wu, Cao, Yuan, Zhou (b0205) 2017; 356 Liu, Wang, Yakobson, Wood (b0305) 2014; 113 Turner (b0010) 2004; 305 Cui, Du, Xiao, Li, Sa, Sun, Ma (b0125) 2020; 15 Chen, Chen, Zhang, Lu, Xiao, Xiao, Singh (b0165) 2021; 52 Wang, Liu, Yuan, Wu, Zhou (b0180) 2020; 41 Najjar (b0020) 2013; 38 Peng, Zheng, Li, Zhang, Yang, Xiong, Chen, Li, Wei (b0285) 2019; 245 Cui, Sa, Du, Xiao, Li, Ma (b0315) 2021; 542 Grimme (b0245) 2004; 25 Ma, Cui, Xiao, Dai, Lv, Li, Sa (b0145) 2020; 12 Li, Li, Guo, Li (b0080) 2019; 123 Gao, O’Mullane, Du (b0255) 2017; 7 Ma, Cui, Lv, Sa, Wu, Li (b0155) 2020; 45 Greeley, Jaramillo, Bonde, Chorkendorff, Norskov (b0045) 2006; 5 Qian, Wang, Xia, Xi, Gao (b0175) 2019; 296 Wang, Liu, Zhang, Ji, Xu, Chen, Miao, Jiang (b0300) 2017; 19 Seh, Fredrickson, Anasori, Kibsgaard, Strickler, Lukatskaya, Gogotsi, Jaramillo, Vojvodic (b0035) 2016; 1 Rossmeisl, Qu, Zhu, Kroes, Nørskov (b0265) 2007; 607 Conway, Tilak (b0250) 2002; 47 Ling, Shi, Ouyang, Chen, Wang (b0110) 2016; 3 Jayabal, Saranya, Wu, Liu, Geng, Meng (b0075) 2017; 5 Dresselhaus, Thomas (b0005) 2001; 414 Lv, Wei, Wang, Huang, Dai (b0260) 2019; 255 Cheng, Dai, Zhang, Song (b0100) 2018; 6 Kresse, Furthmüller (b0235) 1996; 54 Qi, Zhang, Sun, Chen, Luo, Xin, Peng, Li, Ma (b0220) 2020; 12 Valdés, Qu, Kroes, Rossmeisl, Nørskov (b0270) 2008; 112 Nørskov, Bligaard, Logadottir, Kitchin, Chen, Pandelov, Stimming (b0290) 2005; 152 Gao, Xia, Zhu, Du, Xi, Xue, Ding, Wang (b0210) 2018; 6 Hinnemann, Nørskov, Topsøe (b0280) 2005; 109 Wang (10.1016/j.apsusc.2021.150388_b0195) 2017; 9 Chen (10.1016/j.apsusc.2021.150388_b0165) 2021; 52 Zhou (10.1016/j.apsusc.2021.150388_b0150) 2019; 7 Gao (10.1016/j.apsusc.2021.150388_b0210) 2018; 6 Ma (10.1016/j.apsusc.2021.150388_b0145) 2020; 12 Grimme (10.1016/j.apsusc.2021.150388_b0245) 2004; 25 10.1016/j.apsusc.2021.150388_b0140 Jiao (10.1016/j.apsusc.2021.150388_b0030) 2015; 44 Nørskov (10.1016/j.apsusc.2021.150388_b0290) 2005; 152 Li (10.1016/j.apsusc.2021.150388_b0055) 2016; 15 10.1016/j.apsusc.2021.150388_b0065 Liu (10.1016/j.apsusc.2021.150388_b0305) 2014; 113 Cui (10.1016/j.apsusc.2021.150388_b0315) 2021; 542 Cheng (10.1016/j.apsusc.2021.150388_b0100) 2018; 6 Greeley (10.1016/j.apsusc.2021.150388_b0045) 2006; 5 Li (10.1016/j.apsusc.2021.150388_b0205) 2017; 356 Ball (10.1016/j.apsusc.2021.150388_b0015) 2015; 40 Wang (10.1016/j.apsusc.2021.150388_b0180) 2020; 41 10.1016/j.apsusc.2021.150388_b0135 Dresselhaus (10.1016/j.apsusc.2021.150388_b0005) 2001; 414 Er (10.1016/j.apsusc.2021.150388_b0090) 2018; 18 Ye (10.1016/j.apsusc.2021.150388_b0050) 2016; 28 Jain (10.1016/j.apsusc.2021.150388_b0060) 2020; 124 Peng (10.1016/j.apsusc.2021.150388_b0285) 2019; 245 Deng (10.1016/j.apsusc.2021.150388_b0070) 2015; 8 Ma (10.1016/j.apsusc.2021.150388_b0155) 2020; 45 Gong (10.1016/j.apsusc.2021.150388_b0215) 2015; 5 Kresse (10.1016/j.apsusc.2021.150388_b0235) 1996; 54 Ling (10.1016/j.apsusc.2021.150388_b0110) 2016; 3 Tsai (10.1016/j.apsusc.2021.150388_b0160) 2015; 5 Rossmeisl (10.1016/j.apsusc.2021.150388_b0265) 2007; 607 Seh (10.1016/j.apsusc.2021.150388_b0035) 2016; 1 Turner (10.1016/j.apsusc.2021.150388_b0010) 2004; 305 Hong (10.1016/j.apsusc.2021.150388_b0130) 2020; 369 Lv (10.1016/j.apsusc.2021.150388_b0260) 2019; 255 Jayabal (10.1016/j.apsusc.2021.150388_b0075) 2017; 5 Cui (10.1016/j.apsusc.2021.150388_b0125) 2020; 15 Zhang (10.1016/j.apsusc.2021.150388_b0295) 2018; 1 Qian (10.1016/j.apsusc.2021.150388_b0175) 2019; 296 Sun (10.1016/j.apsusc.2021.150388_b0200) 2016; 4 10.1016/j.apsusc.2021.150388_b0040 10.1016/j.apsusc.2021.150388_b0320 Wu (10.1016/j.apsusc.2021.150388_b0190) 2019; 547 Perdew (10.1016/j.apsusc.2021.150388_b0240) 1992; 46 Gao (10.1016/j.apsusc.2021.150388_b0255) 2017; 7 Xie (10.1016/j.apsusc.2021.150388_b0225) 2013; 135 Hinnemann (10.1016/j.apsusc.2021.150388_b0280) 2005; 109 Wang (10.1016/j.apsusc.2021.150388_b0310) 2020; 30 Liu (10.1016/j.apsusc.2021.150388_b0230) 2018; 14 Hu (10.1016/j.apsusc.2021.150388_b0120) 2019; 478 Liu (10.1016/j.apsusc.2021.150388_b0185) 2017; 2 Wang (10.1016/j.apsusc.2021.150388_b0300) 2017; 19 Valdés (10.1016/j.apsusc.2021.150388_b0270) 2008; 112 Shi (10.1016/j.apsusc.2021.150388_b0085) 2019; 123 Cheng (10.1016/j.apsusc.2021.150388_b0115) 2019; 7 Benck (10.1016/j.apsusc.2021.150388_b0025) 2014; 4 Cheng (10.1016/j.apsusc.2021.150388_b0105) 2018; 122 10.1016/j.apsusc.2021.150388_b0275 Qi (10.1016/j.apsusc.2021.150388_b0220) 2020; 12 Li (10.1016/j.apsusc.2021.150388_b0080) 2019; 123 Yuan (10.1016/j.apsusc.2021.150388_b0095) 2020; 53 Najjar (10.1016/j.apsusc.2021.150388_b0020) 2013; 38 Chen (10.1016/j.apsusc.2021.150388_b0170) 2017; 5 Conway (10.1016/j.apsusc.2021.150388_b0250) 2002; 47 |
| References_xml | – volume: 40 start-page: 7903 year: 2015 end-page: 7919 ident: b0015 article-title: The hydrogen economy – Vision or reality? publication-title: Int. J. Hydrogen Energy contributor: fullname: Weeda – volume: 7 start-page: 494 year: 2017 end-page: 500 ident: b0255 article-title: 2D MXenes: a new family of promising catalysts for the hydrogen evolution reaction publication-title: ACS Catal. contributor: fullname: Du – volume: 135 start-page: 17881 year: 2013 end-page: 17888 ident: b0225 article-title: Controllable disorder engineering in oxygen-incorporated MoS publication-title: J. Am. Chem. Soc. contributor: fullname: Xie – volume: 305 start-page: 972 year: 2004 end-page: 974 ident: b0010 article-title: Sustainable hydrogen production publication-title: Science contributor: fullname: Turner – volume: 245 start-page: 122 year: 2019 end-page: 129 ident: b0285 article-title: Chimney effect of the interface in metal oxide/metal composite catalysts on the hydrogen evolution reaction publication-title: Appl. Catal. B-Environ. contributor: fullname: Wei – volume: 122 start-page: 28113 year: 2018 end-page: 28122 ident: b0105 article-title: Two-Dimensional, Ordered, Double Transition Metal Carbides (MXenes): A New Family of Promising Catalysts for the Hydrogen Evolution Reaction publication-title: J. Phys. Chem. C contributor: fullname: Song – volume: 369 start-page: 670 year: 2020 end-page: 674 ident: b0130 article-title: Chemical vapor deposition of layered two-dimensional MoSi publication-title: Science contributor: fullname: Ren – volume: 54 start-page: 11169 year: 1996 end-page: 11186 ident: b0235 article-title: Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set publication-title: Phys. Rev. B contributor: fullname: Furthmüller – volume: 3 start-page: 1600180 year: 2016 ident: b0110 article-title: Transition Metal-Promoted V publication-title: Adv. Sci. contributor: fullname: Wang – volume: 14 start-page: 1800421 year: 2018 ident: b0230 article-title: Oxygen doping to optimize atomic hydrogen binding energy on NiCoP for highly efficient hydrogen evolution publication-title: Small contributor: fullname: Liu – volume: 38 start-page: 10716 year: 2013 end-page: 10728 ident: b0020 article-title: Hydrogen safety: The road toward green technology publication-title: Int J Hydrogen Energy contributor: fullname: Najjar – volume: 25 start-page: 1463 year: 2004 end-page: 1473 ident: b0245 article-title: Accurate description of van der Waals complexes by density functional theory including empirical corrections publication-title: J. Comput. Chem. contributor: fullname: Grimme – volume: 414 start-page: 332 year: 2001 end-page: 337 ident: b0005 article-title: Alternative energy technologies publication-title: Nature contributor: fullname: Thomas – volume: 7 start-page: 12050 year: 2019 end-page: 12059 ident: b0150 article-title: Transition metal-embedded two-dimensional C publication-title: J. Mater. Chem. A contributor: fullname: Wang – volume: 45 start-page: 4534 year: 2020 end-page: 4544 ident: b0155 article-title: Three-in-One: Opened Charge-transfer channel, positively shifted oxidation potential, and enhanced visible light response of g-C publication-title: Int. J. Hydrogen Energ. contributor: fullname: Li – volume: 5 start-page: 24540 year: 2017 end-page: 24563 ident: b0075 article-title: Understanding the high-electrocatalytic performance of two-dimensional MoS publication-title: J. Mater. Chem. A contributor: fullname: Meng – volume: 5 start-page: 11357 year: 2017 end-page: 11363 ident: b0170 article-title: Tuning electrochemical catalytic activity of defective 2D terrace MoSe publication-title: J. Mater. Chem. A contributor: fullname: Hu – volume: 152 start-page: J23 year: 2005 ident: b0290 article-title: Trends in the exchange current for hydrogen evolution publication-title: J. Electrochem. Soc. contributor: fullname: Stimming – volume: 113 year: 2014 ident: b0305 article-title: Assessing Carbon-Based Anodes for Lithium-Ion Batteries: A Universal Description of Charge-Transfer Binding publication-title: Phys. Rev. Lett. contributor: fullname: Wood – volume: 1 start-page: 589 year: 2016 end-page: 594 ident: b0035 article-title: Two-Dimensional Molybdenum Carbide (MXene) as an Efficient Electrocatalyst for Hydrogen Evolution publication-title: ACS Energy Lett contributor: fullname: Vojvodic – volume: 30 start-page: 1908708 year: 2020 ident: b0310 article-title: Activating basal planes of NiPS publication-title: Adv. Funct. Mater. contributor: fullname: Wang – volume: 547 start-page: 291 year: 2019 end-page: 298 ident: b0190 article-title: P doped MoS publication-title: J. Colloid Interf. Sci. contributor: fullname: Wang – volume: 123 start-page: 12261 year: 2019 end-page: 12267 ident: b0085 article-title: Triggering Catalytic Active Sites for Hydrogen Evolution Reaction by Intrinsic Defects in Janus Monolayer MoSSe publication-title: J. Phys. Chem. C contributor: fullname: Wang – volume: 44 start-page: 2060 year: 2015 end-page: 2086 ident: b0030 article-title: Design of electrocatalysts for oxygen- and hydrogen-involving energy conversion reactions publication-title: Chem. Soc. Rev. contributor: fullname: Qiao – volume: 478 start-page: 857 year: 2019 end-page: 865 ident: b0120 article-title: Theoretical insight into the hydrogen adsorption on MoS publication-title: Appl Surf Sci contributor: fullname: Yu – volume: 255 year: 2019 ident: b0260 article-title: Multifunctional electrocatalyst PtM with low Pt loading and high activity towards hydrogen and oxygen electrode reactions: A computational study publication-title: Appl. Catal. B-Environ. contributor: fullname: Dai – volume: 12 start-page: 1985 year: 2020 end-page: 1993 ident: b0220 article-title: Sulfur doping enhanced desorption of intermediates on NiCoP for efficient alkaline hydrogen evolution publication-title: Nanoscale contributor: fullname: Ma – volume: 9 start-page: 27715 year: 2017 end-page: 27719 ident: b0195 article-title: Fluorine- and nitrogen-codoped MoS publication-title: ACS Appl. Mater. Inter. contributor: fullname: Gao – volume: 123 start-page: 14501 year: 2019 end-page: 14507 ident: b0080 article-title: Theoretical Screening of Single-Atom-Embedded MoSSe Nanosheets for Electrocatalytic N publication-title: J. Phys. Chem. C contributor: fullname: Li – volume: 6 start-page: 510 year: 2018 end-page: 515 ident: b0210 article-title: Activation of the MoSe publication-title: J. Mater. Chem. A contributor: fullname: Wang – volume: 2 start-page: 745 year: 2017 end-page: 752 ident: b0185 article-title: P Dopants triggered new basal plane active sites and enlarged interlayer spacing in MoS publication-title: ACS Energy Lett. contributor: fullname: Xue – volume: 296 start-page: 701 year: 2019 end-page: 708 ident: b0175 article-title: Zn-doped MoSe publication-title: Electrochim. Acta contributor: fullname: Gao – volume: 41 start-page: 107 year: 2020 end-page: 114 ident: b0180 article-title: Scaling law of hydrogen evolution reaction for InSe monolayer with 3d transition metals doping and strain engineering publication-title: J. Energy Chem. contributor: fullname: Zhou – volume: 356 start-page: 133 year: 2017 end-page: 139 ident: b0205 article-title: Nitrogen doped MoS publication-title: J. Power Sources contributor: fullname: Zhou – volume: 7 start-page: 15862 year: 2019 end-page: 15870 ident: b0115 article-title: Deep insights into the exfoliation properties of MAX to MXenes and the hydrogen evolution performances of 2D MXenes publication-title: J. Mater. Chem. A contributor: fullname: Zhang – volume: 8 start-page: 1594 year: 2015 end-page: 1601 ident: b0070 article-title: Triggering the electrocatalytic hydrogen evolution activity of the inert two-dimensional MoS publication-title: Energy Environ. Sci. contributor: fullname: Bao – volume: 15 start-page: 48 year: 2016 end-page: 53 ident: b0055 article-title: Corrigendum: Activating and optimizing MoS publication-title: Nat. Mater. contributor: fullname: Zheng – volume: 52 start-page: 155 year: 2021 end-page: 162 ident: b0165 article-title: Exploring single atom catalysts of transition-metal doped phosphorus carbide monolayer for HER: A first-principles study publication-title: J. Energy Chem. contributor: fullname: Singh – volume: 109 start-page: 2245 year: 2005 end-page: 2253 ident: b0280 article-title: A density functional study of the chemical differences between Type I and Type II MoS publication-title: J. Phys. Chem. B contributor: fullname: Topsøe – volume: 124 start-page: 12324 year: 2020 end-page: 12336 ident: b0060 article-title: Promoting Active Sites for Hydrogen Evolution in MoSe publication-title: J. Phys. Chem. C contributor: fullname: Ramasubramaniam – volume: 607 start-page: 83 year: 2007 end-page: 89 ident: b0265 article-title: Electrolysis of water on oxide surfaces publication-title: J. Electroanal. Chem. contributor: fullname: Nørskov – volume: 12 start-page: 1541 year: 2020 end-page: 1550 ident: b0145 article-title: Theoretical screening of efficient single-atom catalysts for nitrogen fixation based on a defective BN monolayer publication-title: Nanoscale contributor: fullname: Sa – volume: 4 start-page: 3957 year: 2014 end-page: 3971 ident: b0025 article-title: Catalyzing the Hydrogen Evolution Reaction (HER) with Molybdenum Sulfide Nanomaterials publication-title: ACS Catal. contributor: fullname: Jaramillo – volume: 4 start-page: 11234 year: 2016 end-page: 11238 ident: b0200 article-title: N-doped WS publication-title: J. Mater. Chem. A contributor: fullname: Xue – volume: 53 year: 2020 ident: b0095 article-title: Electronic structure and hydrogen evolution reaction in Janus monolayer MoSSe regulated by strain engineering publication-title: J. Phys. D Appl. Phys. contributor: fullname: Li – volume: 19 start-page: 10125 year: 2017 end-page: 10132 ident: b0300 article-title: The mechanism of hydrogen adsorption on transition metal dichalcogenides as hydrogen evolution reaction catalyst publication-title: Phys. Chem. Chem. Phys. contributor: fullname: Jiang – volume: 28 start-page: 1427 year: 2016 end-page: 1432 ident: b0050 article-title: High-performance hydrogen evolution from MoS publication-title: Adv. Mater. contributor: fullname: Tour – volume: 1 start-page: 985 year: 2018 end-page: 992 ident: b0295 article-title: Single platinum atoms immobilized on an MXene as an efficient catalyst for the hydrogen evolution reaction publication-title: Nat. Catal. contributor: fullname: Wang – volume: 46 start-page: 6671 year: 1992 end-page: 6687 ident: b0240 article-title: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation publication-title: Phys. Rev. B contributor: fullname: Fiolhais – volume: 18 start-page: 3943 year: 2018 end-page: 3949 ident: b0090 article-title: Prediction of Enhanced Catalytic Activity for Hydrogen Evolution Reaction in Janus Transition Metal Dichalcogenides publication-title: Nano Lett. contributor: fullname: Shenoy – volume: 47 start-page: 3571 year: 2002 end-page: 3594 ident: b0250 article-title: Interfacial processes involving electrocatalytic evolution and oxidation of H publication-title: Electrochim. Acta contributor: fullname: Tilak – volume: 112 start-page: 9872 year: 2008 end-page: 9879 ident: b0270 article-title: Oxidation and Photo-Oxidation of Water on TiO publication-title: J. Phys. Chem. C contributor: fullname: Nørskov – volume: 6 start-page: 20956 year: 2018 end-page: 20965 ident: b0100 article-title: Transition metal modification and carbon vacancy promoted Cr publication-title: J. Mater. Chem. A contributor: fullname: Song – volume: 15 start-page: 63502 year: 2020 ident: b0125 article-title: Enhancing hydrogen evolution of MoS publication-title: Front Phys contributor: fullname: Ma – volume: 5 start-page: 909 year: 2006 end-page: 913 ident: b0045 article-title: Computational high-throughput screening of electrocatalytic materials for hydrogen evolution publication-title: Nat. Mater. contributor: fullname: Norskov – volume: 5 start-page: 246 year: 2015 end-page: 253 ident: b0160 article-title: Rational design of MoS publication-title: Catal. Sci. Technol. contributor: fullname: Abild-Pedersen – volume: 5 start-page: 2213 year: 2015 end-page: 2219 ident: b0215 article-title: Ultrathin MoS publication-title: ACS Catal. contributor: fullname: Li – volume: 542 year: 2021 ident: b0315 article-title: Theoretical screening of group IIIA-VIIA elements doping to promote hydrogen evolution of MoS publication-title: Appl. Surf. Sci. contributor: fullname: Ma – volume: 38 start-page: 10716 year: 2013 ident: 10.1016/j.apsusc.2021.150388_b0020 article-title: Hydrogen safety: The road toward green technology publication-title: Int J Hydrogen Energy doi: 10.1016/j.ijhydene.2013.05.126 contributor: fullname: Najjar – volume: 255 year: 2019 ident: 10.1016/j.apsusc.2021.150388_b0260 article-title: Multifunctional electrocatalyst PtM with low Pt loading and high activity towards hydrogen and oxygen electrode reactions: A computational study publication-title: Appl. Catal. B-Environ. doi: 10.1016/j.apcatb.2019.05.045 contributor: fullname: Lv – volume: 245 start-page: 122 year: 2019 ident: 10.1016/j.apsusc.2021.150388_b0285 article-title: Chimney effect of the interface in metal oxide/metal composite catalysts on the hydrogen evolution reaction publication-title: Appl. Catal. B-Environ. doi: 10.1016/j.apcatb.2018.12.035 contributor: fullname: Peng – volume: 607 start-page: 83 year: 2007 ident: 10.1016/j.apsusc.2021.150388_b0265 article-title: Electrolysis of water on oxide surfaces publication-title: J. Electroanal. Chem. doi: 10.1016/j.jelechem.2006.11.008 contributor: fullname: Rossmeisl – volume: 5 start-page: 909 year: 2006 ident: 10.1016/j.apsusc.2021.150388_b0045 article-title: Computational high-throughput screening of electrocatalytic materials for hydrogen evolution publication-title: Nat. Mater. doi: 10.1038/nmat1752 contributor: fullname: Greeley – volume: 41 start-page: 107 year: 2020 ident: 10.1016/j.apsusc.2021.150388_b0180 article-title: Scaling law of hydrogen evolution reaction for InSe monolayer with 3d transition metals doping and strain engineering publication-title: J. Energy Chem. doi: 10.1016/j.jechem.2019.05.007 contributor: fullname: Wang – volume: 356 start-page: 133 year: 2017 ident: 10.1016/j.apsusc.2021.150388_b0205 article-title: Nitrogen doped MoS2 nanosheets synthesized via a low-temperature process as electrocatalysts with enhanced activity for hydrogen evolution reaction publication-title: J. Power Sources doi: 10.1016/j.jpowsour.2017.04.060 contributor: fullname: Li – volume: 53 year: 2020 ident: 10.1016/j.apsusc.2021.150388_b0095 article-title: Electronic structure and hydrogen evolution reaction in Janus monolayer MoSSe regulated by strain engineering publication-title: J. Phys. D Appl. Phys. doi: 10.1088/1361-6463/ab622e contributor: fullname: Yuan – volume: 478 start-page: 857 year: 2019 ident: 10.1016/j.apsusc.2021.150388_b0120 article-title: Theoretical insight into the hydrogen adsorption on MoS2 (MoSe2) monolayer as a function of biaxial strain/external electric field publication-title: Appl Surf Sci doi: 10.1016/j.apsusc.2019.01.276 contributor: fullname: Hu – volume: 44 start-page: 2060 year: 2015 ident: 10.1016/j.apsusc.2021.150388_b0030 article-title: Design of electrocatalysts for oxygen- and hydrogen-involving energy conversion reactions publication-title: Chem. Soc. Rev. doi: 10.1039/C4CS00470A contributor: fullname: Jiao – volume: 1 start-page: 589 year: 2016 ident: 10.1016/j.apsusc.2021.150388_b0035 article-title: Two-Dimensional Molybdenum Carbide (MXene) as an Efficient Electrocatalyst for Hydrogen Evolution publication-title: ACS Energy Lett doi: 10.1021/acsenergylett.6b00247 contributor: fullname: Seh – volume: 414 start-page: 332 year: 2001 ident: 10.1016/j.apsusc.2021.150388_b0005 article-title: Alternative energy technologies publication-title: Nature doi: 10.1038/35104599 contributor: fullname: Dresselhaus – volume: 12 start-page: 1541 year: 2020 ident: 10.1016/j.apsusc.2021.150388_b0145 article-title: Theoretical screening of efficient single-atom catalysts for nitrogen fixation based on a defective BN monolayer publication-title: Nanoscale doi: 10.1039/C9NR08969A contributor: fullname: Ma – ident: 10.1016/j.apsusc.2021.150388_b0040 doi: 10.1021/acsenergylett.0c00642 – volume: 5 start-page: 11357 year: 2017 ident: 10.1016/j.apsusc.2021.150388_b0170 article-title: Tuning electrochemical catalytic activity of defective 2D terrace MoSe2 heterogeneous catalyst via cobalt doping publication-title: J. Mater. Chem. A doi: 10.1039/C7TA02327H contributor: fullname: Chen – ident: 10.1016/j.apsusc.2021.150388_b0135 – volume: 109 start-page: 2245 year: 2005 ident: 10.1016/j.apsusc.2021.150388_b0280 article-title: A density functional study of the chemical differences between Type I and Type II MoS2-based structures in hydrotreating catalysts publication-title: J. Phys. Chem. B doi: 10.1021/jp048842y contributor: fullname: Hinnemann – volume: 28 start-page: 1427 year: 2016 ident: 10.1016/j.apsusc.2021.150388_b0050 article-title: High-performance hydrogen evolution from MoS2(1–x)Px solid solution publication-title: Adv. Mater. doi: 10.1002/adma.201504866 contributor: fullname: Ye – volume: 5 start-page: 24540 year: 2017 ident: 10.1016/j.apsusc.2021.150388_b0075 article-title: Understanding the high-electrocatalytic performance of two-dimensional MoS2 nanosheets and their composite materials publication-title: J. Mater. Chem. A doi: 10.1039/C7TA08327K contributor: fullname: Jayabal – volume: 4 start-page: 3957 year: 2014 ident: 10.1016/j.apsusc.2021.150388_b0025 article-title: Catalyzing the Hydrogen Evolution Reaction (HER) with Molybdenum Sulfide Nanomaterials publication-title: ACS Catal. doi: 10.1021/cs500923c contributor: fullname: Benck – volume: 122 start-page: 28113 year: 2018 ident: 10.1016/j.apsusc.2021.150388_b0105 article-title: Two-Dimensional, Ordered, Double Transition Metal Carbides (MXenes): A New Family of Promising Catalysts for the Hydrogen Evolution Reaction publication-title: J. Phys. Chem. C doi: 10.1021/acs.jpcc.8b08914 contributor: fullname: Cheng – volume: 7 start-page: 494 year: 2017 ident: 10.1016/j.apsusc.2021.150388_b0255 article-title: 2D MXenes: a new family of promising catalysts for the hydrogen evolution reaction publication-title: ACS Catal. doi: 10.1021/acscatal.6b02754 contributor: fullname: Gao – volume: 6 start-page: 510 year: 2018 ident: 10.1016/j.apsusc.2021.150388_b0210 article-title: Activation of the MoSe2 basal plane and Se-edge by B doping for enhanced hydrogen evolution publication-title: J. Mater. Chem. A doi: 10.1039/C7TA09982G contributor: fullname: Gao – volume: 547 start-page: 291 year: 2019 ident: 10.1016/j.apsusc.2021.150388_b0190 article-title: P doped MoS2 nanoplates embedded in nitrogen doped carbon nanofibers as an efficient catalyst for hydrogen evolution reaction publication-title: J. Colloid Interf. Sci. doi: 10.1016/j.jcis.2019.04.004 contributor: fullname: Wu – volume: 112 start-page: 9872 year: 2008 ident: 10.1016/j.apsusc.2021.150388_b0270 article-title: Oxidation and Photo-Oxidation of Water on TiO2 Surface publication-title: J. Phys. Chem. C doi: 10.1021/jp711929d contributor: fullname: Valdés – volume: 18 start-page: 3943 year: 2018 ident: 10.1016/j.apsusc.2021.150388_b0090 article-title: Prediction of Enhanced Catalytic Activity for Hydrogen Evolution Reaction in Janus Transition Metal Dichalcogenides publication-title: Nano Lett. doi: 10.1021/acs.nanolett.8b01335 contributor: fullname: Er – volume: 7 start-page: 15862 year: 2019 ident: 10.1016/j.apsusc.2021.150388_b0115 article-title: Deep insights into the exfoliation properties of MAX to MXenes and the hydrogen evolution performances of 2D MXenes publication-title: J. Mater. Chem. A doi: 10.1039/C9TA03859K contributor: fullname: Cheng – volume: 45 start-page: 4534 year: 2020 ident: 10.1016/j.apsusc.2021.150388_b0155 article-title: Three-in-One: Opened Charge-transfer channel, positively shifted oxidation potential, and enhanced visible light response of g-C3N4 photocatalyst through K and S Co-doping publication-title: Int. J. Hydrogen Energ. doi: 10.1016/j.ijhydene.2019.12.074 contributor: fullname: Ma – volume: 5 start-page: 246 year: 2015 ident: 10.1016/j.apsusc.2021.150388_b0160 article-title: Rational design of MoS2 catalysts: tuning the structure and activity via transition metal doping publication-title: Catal. Sci. Technol. doi: 10.1039/C4CY01162G contributor: fullname: Tsai – volume: 12 start-page: 1985 year: 2020 ident: 10.1016/j.apsusc.2021.150388_b0220 article-title: Sulfur doping enhanced desorption of intermediates on NiCoP for efficient alkaline hydrogen evolution publication-title: Nanoscale doi: 10.1039/C9NR08583A contributor: fullname: Qi – volume: 2 start-page: 745 year: 2017 ident: 10.1016/j.apsusc.2021.150388_b0185 article-title: P Dopants triggered new basal plane active sites and enlarged interlayer spacing in MoS2 nanosheets toward electrocatalytic hydrogen evolution publication-title: ACS Energy Lett. doi: 10.1021/acsenergylett.7b00111 contributor: fullname: Liu – volume: 15 start-page: 63502 year: 2020 ident: 10.1016/j.apsusc.2021.150388_b0125 article-title: Enhancing hydrogen evolution of MoS2 basal planes by combining single-boron catalyst and compressive strain publication-title: Front Phys doi: 10.1007/s11467-020-0980-6 contributor: fullname: Cui – volume: 47 start-page: 3571 year: 2002 ident: 10.1016/j.apsusc.2021.150388_b0250 article-title: Interfacial processes involving electrocatalytic evolution and oxidation of H2, and the role of chemisorbed H publication-title: Electrochim. Acta doi: 10.1016/S0013-4686(02)00329-8 contributor: fullname: Conway – volume: 52 start-page: 155 year: 2021 ident: 10.1016/j.apsusc.2021.150388_b0165 article-title: Exploring single atom catalysts of transition-metal doped phosphorus carbide monolayer for HER: A first-principles study publication-title: J. Energy Chem. doi: 10.1016/j.jechem.2020.03.061 contributor: fullname: Chen – volume: 4 start-page: 11234 year: 2016 ident: 10.1016/j.apsusc.2021.150388_b0200 article-title: N-doped WS2 nanosheets: a high-performance electrocatalyst for the hydrogen evolution reaction publication-title: J. Mater. Chem. A doi: 10.1039/C6TA04082A contributor: fullname: Sun – volume: 14 start-page: 1800421 year: 2018 ident: 10.1016/j.apsusc.2021.150388_b0230 article-title: Oxygen doping to optimize atomic hydrogen binding energy on NiCoP for highly efficient hydrogen evolution publication-title: Small doi: 10.1002/smll.201800421 contributor: fullname: Liu – volume: 8 start-page: 1594 year: 2015 ident: 10.1016/j.apsusc.2021.150388_b0070 article-title: Triggering the electrocatalytic hydrogen evolution activity of the inert two-dimensional MoS2 surface via single-atom metal doping publication-title: Energy Environ. Sci. doi: 10.1039/C5EE00751H contributor: fullname: Deng – ident: 10.1016/j.apsusc.2021.150388_b0320 doi: 10.1063/1.1564060 – volume: 46 start-page: 6671 year: 1992 ident: 10.1016/j.apsusc.2021.150388_b0240 article-title: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation publication-title: Phys. Rev. B doi: 10.1103/PhysRevB.46.6671 contributor: fullname: Perdew – volume: 113 year: 2014 ident: 10.1016/j.apsusc.2021.150388_b0305 article-title: Assessing Carbon-Based Anodes for Lithium-Ion Batteries: A Universal Description of Charge-Transfer Binding publication-title: Phys. Rev. Lett. doi: 10.1103/PhysRevLett.113.028304 contributor: fullname: Liu – ident: 10.1016/j.apsusc.2021.150388_b0275 – volume: 369 start-page: 670 year: 2020 ident: 10.1016/j.apsusc.2021.150388_b0130 article-title: Chemical vapor deposition of layered two-dimensional MoSi2N4 materials publication-title: Science doi: 10.1126/science.abb7023 contributor: fullname: Hong – volume: 1 start-page: 985 year: 2018 ident: 10.1016/j.apsusc.2021.150388_b0295 article-title: Single platinum atoms immobilized on an MXene as an efficient catalyst for the hydrogen evolution reaction publication-title: Nat. Catal. doi: 10.1038/s41929-018-0195-1 contributor: fullname: Zhang – volume: 542 year: 2021 ident: 10.1016/j.apsusc.2021.150388_b0315 article-title: Theoretical screening of group IIIA-VIIA elements doping to promote hydrogen evolution of MoS2 basal plane publication-title: Appl. Surf. Sci. doi: 10.1016/j.apsusc.2020.148535 contributor: fullname: Cui – volume: 152 start-page: J23 year: 2005 ident: 10.1016/j.apsusc.2021.150388_b0290 article-title: Trends in the exchange current for hydrogen evolution publication-title: J. Electrochem. Soc. doi: 10.1149/1.1856988 contributor: fullname: Nørskov – volume: 123 start-page: 12261 year: 2019 ident: 10.1016/j.apsusc.2021.150388_b0085 article-title: Triggering Catalytic Active Sites for Hydrogen Evolution Reaction by Intrinsic Defects in Janus Monolayer MoSSe publication-title: J. Phys. Chem. C doi: 10.1021/acs.jpcc.9b01485 contributor: fullname: Shi – volume: 135 start-page: 17881 year: 2013 ident: 10.1016/j.apsusc.2021.150388_b0225 article-title: Controllable disorder engineering in oxygen-incorporated MoS2 ultrathin nanosheets for efficient hydrogen evolution publication-title: J. Am. Chem. Soc. doi: 10.1021/ja408329q contributor: fullname: Xie – volume: 5 start-page: 2213 year: 2015 ident: 10.1016/j.apsusc.2021.150388_b0215 article-title: Ultrathin MoS2(1–x)Se2x alloy nanoflakes for electrocatalytic hydrogen evolution reaction publication-title: ACS Catal. doi: 10.1021/cs501970w contributor: fullname: Gong – volume: 123 start-page: 14501 year: 2019 ident: 10.1016/j.apsusc.2021.150388_b0080 article-title: Theoretical Screening of Single-Atom-Embedded MoSSe Nanosheets for Electrocatalytic N2 Fixation publication-title: J. Phys. Chem. C doi: 10.1021/acs.jpcc.9b02657 contributor: fullname: Li – volume: 15 start-page: 48 year: 2016 ident: 10.1016/j.apsusc.2021.150388_b0055 article-title: Corrigendum: Activating and optimizing MoS2 basal planes for hydrogen evolution through the formation of strained sulphur vacancies publication-title: Nat. Mater. doi: 10.1038/nmat4465 contributor: fullname: Li – volume: 7 start-page: 12050 year: 2019 ident: 10.1016/j.apsusc.2021.150388_b0150 article-title: Transition metal-embedded two-dimensional C3N as a highly active electrocatalyst for oxygen evolution and reduction reactions publication-title: J. Mater. Chem. A doi: 10.1039/C9TA01389J contributor: fullname: Zhou – volume: 54 start-page: 11169 year: 1996 ident: 10.1016/j.apsusc.2021.150388_b0235 article-title: Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set publication-title: Phys. Rev. B doi: 10.1103/PhysRevB.54.11169 contributor: fullname: Kresse – volume: 40 start-page: 7903 year: 2015 ident: 10.1016/j.apsusc.2021.150388_b0015 article-title: The hydrogen economy – Vision or reality? publication-title: Int. J. Hydrogen Energy doi: 10.1016/j.ijhydene.2015.04.032 contributor: fullname: Ball – ident: 10.1016/j.apsusc.2021.150388_b0065 doi: 10.1021/ja0504690 – volume: 19 start-page: 10125 year: 2017 ident: 10.1016/j.apsusc.2021.150388_b0300 article-title: The mechanism of hydrogen adsorption on transition metal dichalcogenides as hydrogen evolution reaction catalyst publication-title: Phys. Chem. Chem. Phys. doi: 10.1039/C7CP00636E contributor: fullname: Wang – volume: 124 start-page: 12324 year: 2020 ident: 10.1016/j.apsusc.2021.150388_b0060 article-title: Promoting Active Sites for Hydrogen Evolution in MoSe2 via Transition-Metal Doping publication-title: J. Phys. Chem. C doi: 10.1021/acs.jpcc.0c00013 contributor: fullname: Jain – volume: 3 start-page: 1600180 year: 2016 ident: 10.1016/j.apsusc.2021.150388_b0110 article-title: Transition Metal-Promoted V2CO2 (MXenes): A New and Highly Active Catalyst for Hydrogen Evolution Reaction publication-title: Adv. Sci. doi: 10.1002/advs.201600180 contributor: fullname: Ling – volume: 9 start-page: 27715 year: 2017 ident: 10.1016/j.apsusc.2021.150388_b0195 article-title: Fluorine- and nitrogen-codoped MoS2 with a catalytically active basal plane publication-title: ACS Appl. Mater. Inter. doi: 10.1021/acsami.7b06795 contributor: fullname: Wang – ident: 10.1016/j.apsusc.2021.150388_b0140 doi: 10.1088/1361-6463/abdb6b – volume: 25 start-page: 1463 year: 2004 ident: 10.1016/j.apsusc.2021.150388_b0245 article-title: Accurate description of van der Waals complexes by density functional theory including empirical corrections publication-title: J. Comput. Chem. doi: 10.1002/jcc.20078 contributor: fullname: Grimme – volume: 305 start-page: 972 year: 2004 ident: 10.1016/j.apsusc.2021.150388_b0010 article-title: Sustainable hydrogen production publication-title: Science doi: 10.1126/science.1103197 contributor: fullname: Turner – volume: 6 start-page: 20956 year: 2018 ident: 10.1016/j.apsusc.2021.150388_b0100 article-title: Transition metal modification and carbon vacancy promoted Cr2CO2(MXenes): a new opportunity for a highly active catalyst for the hydrogen evolution reaction publication-title: J. Mater. Chem. A doi: 10.1039/C8TA07749E contributor: fullname: Cheng – volume: 296 start-page: 701 year: 2019 ident: 10.1016/j.apsusc.2021.150388_b0175 article-title: Zn-doped MoSe2 nanosheets as high-performance electrocatalysts for hydrogen evolution reaction in acid media publication-title: Electrochim. Acta doi: 10.1016/j.electacta.2018.10.089 contributor: fullname: Qian – volume: 30 start-page: 1908708 year: 2020 ident: 10.1016/j.apsusc.2021.150388_b0310 article-title: Activating basal planes of NiPS3 for hydrogen evolution by nonmetal heteroatom doping publication-title: Adv. Funct. Mater. doi: 10.1002/adfm.201908708 contributor: fullname: Wang |
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•The HER performance of the MoSi2N4 monolayer with non-noble metal (non-metal) doping.•The O, P, Fe and Nb doped MoSi2N4 present a near-zero... |
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| Title | Enhancing the hydrogen evolution reaction by non-precious transition metal (Non-metal) atom doping in defective MoSi2N4 monolayer |
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