Grain Boundary Plays a Key Role in Carbon Diffusion in Carbon Irons Revealed by a ReaxFF Study
Lu, Kuan, Huo, Chun-Fang, He, Yurong, Yin, Junqing, Liu, Jinjia, Peng, Qing, Guo, Wen-Ping, Yang, Yong, Li, Yong-Wang, Wen, Xiao-Dong
Published in Journal of physical chemistry. C (11.10.2018)
Published in Journal of physical chemistry. C (11.10.2018)
Get full text
Journal Article
Electronic effects of transition metal dopants on Fe(100) and Fe5C2(100) surfaces for CO activation
Gong, Huiyong, He, Yurong, Yin, Junqing, Liu, Suyao, Ming Qing, Peng, Qing, Chun-Fang Huo, Wang, Hong, Yang, Yong, Xiao-Dong, Wen
Published in Catalysis science & technology (07.04.2020)
Published in Catalysis science & technology (07.04.2020)
Get full text
Journal Article
Development of a reactive force field for the Fe-C interaction to investigate the carburization of iron
Lu, Kuan, Huo, Chun-Fang, Guo, Wen-Ping, Liu, Xing-Wu, Zhou, Yuwei, Peng, Qing, Yang, Yong, Li, Yong-Wang, Wen, Xiao-Dong
Published in Physical chemistry chemical physics : PCCP (2018)
Published in Physical chemistry chemical physics : PCCP (2018)
Get full text
Journal Article
CO dissociation on clean and hydrogen precovered Fe(111) surfaces
Huo, Chun-Fang, Ren, Jun, Li, Yong-Wang, Wang, Jianguo, Jiao, Haijun
Published in Journal of catalysis (25.07.2007)
Published in Journal of catalysis (25.07.2007)
Get full text
Journal Article
Determining surface structure and stability of ε-Fe2C, χ-Fe5C2, θ-Fe3C and Fe4C phases under carburization environment from combined DFT and atomistic thermodynamic studies
Zhao, Shu, Liu, Xing-Wu, Huo, Chun-Fang, Li, Yong-Wang, Wang, Jianguo, Jiao, Haijun
Published in Catalysis, Structure & Reactivity (01.02.2015)
Published in Catalysis, Structure & Reactivity (01.02.2015)
Get full text
Journal Article
Structure and stability of Fe4C bulk and surfaces: A density functional theory study
Deng, Chun-Mei, Huo, Chun-Fang, Bao, Li-Li, Shi, Xue-Rong, Li, Yong-Wang, Wang, Jianguo, Jiao, Haijun
Published in Chemical physics letters (05.11.2007)
Published in Chemical physics letters (05.11.2007)
Get full text
Journal Article
Electronic Structures and Energies of Fe2(CO)n (n=0-9)
Li, Qiang, Li, Yan-Ni, Wang, Tao, Wang, Sheng-Guang, Huo, Chun-Fang, Li, Yong-Wang, Wang, Jianguo, Jiao, Haijun
Published in Chemphyschem (03.06.2013)
Published in Chemphyschem (03.06.2013)
Get full text
Journal Article
When Density Functional Approximations Meet Iron Oxides
Meng, Yu, Liu, Xing-Wu, Huo, Chun-Fang, Guo, Wen-Ping, Cao, Dong-Bo, Peng, Qing, Dearden, Albert, Gonze, Xavier, Yang, Yong, Wang, Jianguo, Jiao, Haijun, Li, Yongwang, Wen, Xiao-Dong
Published in Journal of chemical theory and computation (11.10.2016)
Published in Journal of chemical theory and computation (11.10.2016)
Get full text
Journal Article
Hunting the Correlation between Fe5C2 Surfaces and Their Activities on CO: The Descriptor of Bond Valence
He, Yurong, Zhao, Peng, Meng, Yu, Guo, Wenping, Yang, Yong, Li, Yong-Wang, Huo, Chun-Fang, Wen, Xiao-Dong
Published in Journal of physical chemistry. C (08.02.2018)
Published in Journal of physical chemistry. C (08.02.2018)
Get full text
Journal Article
Iron Carbides in Fischer–Tropsch Synthesis: Theoretical and Experimental Understanding in Epsilon-Iron Carbide Phase Assignment
Liu, Xing-Wu, Cao, Zhi, Zhao, Shu, Gao, Rui, Meng, Yu, Zhu, Jian-Xin, Rogers, Cameron, Huo, Chun-Fang, Yang, Yong, Li, Yong-Wang, Wen, Xiao-Dong
Published in Journal of physical chemistry. C (05.10.2017)
Published in Journal of physical chemistry. C (05.10.2017)
Get full text
Journal Article
The structure–activity relationship of Fe nanoparticles in CO adsorption and dissociation by reactive molecular dynamics simulations
Lu, Kuan, Huo, Chun-Fang, He, Yurong, Guo, Wen-Ping, Peng, Qing, Yang, Yong, Li, Yong-Wang, Wen, Xiao-Dong
Published in Journal of catalysis (01.06.2019)
Published in Journal of catalysis (01.06.2019)
Get full text
Journal Article
Sintering enhances turn-over frequency of nanoparticles: A case study of FexCy catalyst using reactive MD simulations
Lu, Kuan, Luo, Dan, He, Yurong, Huo, Chun-Fang, Zhou, Yuwei, Guo, Wen-Ping, Peng, Qing, Yang, Yong, Li, Yong-Wang, Wen, Xiao-Dong
Published in Applied surface science (30.12.2021)
Published in Applied surface science (30.12.2021)
Get full text
Journal Article
Surface morphology of Hägg iron carbide (χ-Fe5C2) from ab initio atomistic thermodynamics
Zhao, Shu, Liu, Xing-Wu, Huo, Chun-Fang, Li, Yong-Wang, Wang, Jianguo, Jiao, Haijun
Published in Journal of catalysis (01.10.2012)
Published in Journal of catalysis (01.10.2012)
Get full text
Journal Article
Developing ReaxFF to Visit CO Adsorption and Dissociation on Iron Surfaces
Lu, Kuan, He, Yurong, Huo, Chun-Fang, Guo, Wen-Ping, Peng, Qing, Yang, Yong, Li, Yong-Wang, Wen, Xiao-Dong
Published in Journal of physical chemistry. C (06.12.2018)
Published in Journal of physical chemistry. C (06.12.2018)
Get full text
Journal Article
Morphology control of K2O promoter on Hägg carbide (χ-Fe5C2) under Fischer–Tropsch synthesis condition
Zhao, Shu, Liu, Xing-Wu, Huo, Chun-Fang, Wen, Xiao-Dong, Guo, Wenping, Cao, Dongbo, Yang, Yong, Li, Yong-Wang, Wang, Jianguo, Jiao, Haijun
Published in Catalysis today (01.03.2016)
Published in Catalysis today (01.03.2016)
Get full text
Journal Article
Potassium promotion on CO hydrogenation on the χ-Fe5C2(111) surface with carbon vacancy
Zhao, Shu, Liu, Xing-Wu, Huo, Chun-Fang, Li, Yong-Wang, Wang, Jianguo, Jiao, Haijun
Published in Applied catalysis. A, General (25.03.2017)
Published in Applied catalysis. A, General (25.03.2017)
Get full text
Journal Article
Factors Controlling the Interaction of CO2 with Transition Metal Surfaces
Wang, Sheng-Guang, Liao, Xiao-Yuan, Cao, Dong-Bo, Huo, Chun-Fang, Li, Yong-Wang, Wang, Jianguo, Jiao, Haijun
Published in Journal of physical chemistry. C (15.11.2007)
Published in Journal of physical chemistry. C (15.11.2007)
Get full text
Journal Article