Data for: Resolving CO2 Activation and Hydrogenation Pathways over Iron Carbides from DFT Investigation

Name: Data for: Resolving CO2 Activation and Hydrogenation Pathways over Iron Carbides from DFT Investigation
Creator: Yi-Fan Han
Published: 2020-01-11T03:14:53.498Z
Keywords: Activation Energy

Han, Yi-Fan; Tian, Pengfei; Liu, Xianglin; Xu, Jing; Zhu, Minghui; Zhang, Yulong; Cao, Chenxi; Tian, Yun

doi:10.17632/6hfg6rn52w.1

Data for: Resolving CO2 Activation and Hydrogenation Pathways over Iron Carbides from DFT Investigation

Published: 11 January 2020| Version 1 | DOI: 10.17632/6hfg6rn52w.1

Contributors:

Yi-Fan Han, Pengfei Tian, Xianglin Liu, Jing Xu, Minghui Zhu, Yulong Zhang, Chenxi Cao, Yun Tian

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CO2 activation energy; CO2 adsorption and activation over Fe_FeC; CO2 and H2 adsorption energy; PDOS_Fe5C2 and Fe3C

Data for: Resolving CO2 Activation and Hydrogenation Pathways over Iron Carbides from DFT Investigation

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