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Resolving CO2 activation and hydrogenation pathways over iron carbides from DFT investigation

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

2020Journal of CO2 Utilization69 citationsDOI

Topics & Concepts

Dissociation (chemistry)CatalysisDensity functional theoryActivation energyChemistryCarbideActivation barrierReaction mechanismGas phaseComputational chemistryPhotochemistryPhysical chemistryOrganic chemistryCatalysts for Methane ReformingCarbon dioxide utilization in catalysisCatalytic Processes in Materials Science
Resolving CO2 activation and hydrogenation pathways over iron carbides from DFT investigation | Litcius