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Facet effect on CO2 adsorption, dissociation and hydrogenation over Fe catalysts: Insight from DFT

Author:
Haozhi Wang  Xiaowa Nie  Yonggang Chen  Xinwen Guo  Chunshan Song  


Journal:
Journal of CO2 Utilization


Issue Date:
2018


Abstract(summary):

Graphical abstract Highlights • Energetically favorable adsorption configurations of CO 2 and H 2 on Fe(100), (110), (111) and (211) are identified. • The (111) and (211) facets exhibit superior ability towards reactant activation. • CO 2 adsorption stability significantly decreases when surface H* gest to high coverage. • Fe facet impacts the formation of key intermediates and preferred pathways. • The (111) facet seems to be the promising candidate for CO 2 conversion. Abstract Periodic density functional theory (DFT) calculations were performed to investigate the facet effect on CO 2 adsorption, dissociation and hydrogenation over Fe catalysts. The energetically most stable configurations of CO 2 and H 2 adsorption over different Fe facets were identified from which we observed that CO 2 adsorption on Fe(211) and Fe(111) is much stronger than other facets, indicating more sufficient activation of CO 2 on these two surfaces. CO 2 adsorption stability was found to be impacted by the surface coverage of H* on these Fe facets, showing that when surface H* coverage exceeds to certain percentage, CO 2 adsorption is largely weakened whilst the electrons transfer from the Fe surface to CO 2 becomes decreased. These results suggest that an appropriate H 2 -CO 2 co-adsorption equilibrium is important for effective activation of reactants. Based on the examination of CO 2 dissociation and hydrogenation on these Fe facets, the Fe(111) is potentially the most active facet for CO 2 conversion due to a lower barrier for HCOO* formation via CO 2 hydrogenation while this facet is also catalytically more active for activating CO 2 . Fe(110) and Fe(100) exhibit more facile ability to dissociate CO 2 to CO* while kinetically competitive formation of CO* and HCOO* was observed over Fe(211). The present work demonstrates that the facet of Fe catalysts can impact the molecular adsorption, activation and conversion path in CO 2 hydrogenation and thus can alter the product selectivity.


Page:
160-160


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