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 | |
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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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•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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