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• W571553637 startingPage "504" @default.
• W571553637 abstract "• Three paths for CO 2 methanation on Ni(111) surface are comparatively studied. • CO 2 → CO + O → C + O + 4H → CH 2 + 2H → CH 3 + H → CH 4 is the optimal path. • Rate-determining step of the optimal path for CO 2 methanation is CO → C + O. The different mechanisms of CO 2 methanation on Ni(111) surfaces have been investigated by density functional theory with and without the formation of CO as an intermediate. The most stable adsorption configurations of all reaction species (O, OH, CO, CH, CH 2 , CH 3 , CH 4 , HCOO, C(OH) 2 , CH 2 O, etc.) in three paths of CO 2 methanation adsorbed on the Ni(111) surface are described. The energy barriers and reaction energies for the overall processes involved in the various paths are presented. The rate-determining steps for the three mechanisms are HCOO→CO + OH for path 1, CO → C + O for path 2 and CO 2 + 2H → C(OH) 2 for path 3 with maximum energy barriers of 306.8 kJ/mol, 237.4 kJ/mol and 292.3 kJ/mol, respectively. Path 2 is therefore the optimum of the three mechanisms. The path starts with CO 2 dissociation into CO and O, CO decomposition into C and O species and C species hydrogenation to form CH 4 : CO 2 → CO + O → C + O + 4H → CH 2 + 2H → CH 3 + H → CH 4 ." @default.
• W571553637 created "2016-06-24" @default.
• W571553637 creator A5008734144 @default.
• W571553637 creator A5024533800 @default.
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• W571553637 creator A5040540497 @default.
• W571553637 creator A5068376674 @default.
• W571553637 creator A5071093128 @default.
• W571553637 date "2015-10-01" @default.
• W571553637 modified "2023-10-16" @default.
• W571553637 title "Insights into the mechanisms of CO2 methanation on Ni(111) surfaces by density functional theory" @default.
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