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

Published: 11-01-2020| 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

Description

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

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