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Dft Study Of Co2 Reduction To Hydrocarbons On Cu Surfaces, Li-Hui Ou, Sheng-Li Chen
Dft Study Of Co2 Reduction To Hydrocarbons On Cu Surfaces, Li-Hui Ou, Sheng-Li Chen
Journal of Electrochemistry
CO2 reduction on Cu(111) single crystal surfaces was studied using DFT calculations on the reaction energies and the minimum energy paths. The results indicated that the possible reaction paths for CO2 reduction on Cu(111) surface are CO2(g) + H* → COOH* → (CO +OH)*, (CO + H)* → CHO*, CHO + H → CH2O* → (CH2 + O)*, CH2* + 2H* → CH4 or 2CH2* → C2H4. On Cu(111) surface, the reaction rate is controlled by steps of CH2O* → (CH2 + O)*, CO2(g) + H* → COOH → (CO +OH)* and (CO + H)* → CHO*. In addition, the …