The complete hydrogenation mechanisms of CO2 are explored on Ni(110) surface catalyst using density functional theory. We have studied the possible hydrogenation mechanism to form product methane from the stable adsorption-co-adsorption intermediates of CO2 and H2 on Ni(110) surface. Our computations clearly elucidate that the mechanism for the formation of methyl, methoxy and methane moieties from carbon dioxide on the nickel catalyst. Moreover, our studies clearly show that the methane formation via hydroxyl carbonyl intermediate requires a lower energy barrier than via carbon monoxide and formate intermediates on the Ni(110) surface.
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Initial Carbonation of Ni(111) Surfaces.
ACS Appl Mater Interfaces
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Department of Chemistry, The University of Texas at San Antonio, San Antonio, Texas 78249, United States.
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College of Environment and Energy Engineering, Beijing University of Technology, Beijing 100124, China.
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State Key Laboratory of Functional Materials for Informatics, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, Shanghai 200050, China.
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College of Biological, Chemical Science and Engineering Jiaxing University, Jiaxing, Zhejiang 314001, PR China. Electronic address:
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