Insights into the mechanisms of CO2 methanation on Ni(111) surfaces by density functional theory

- Three paths for CO2 methanation on Ni(111) surface are comparatively studied.
- CO2 → CO + O → C + O + 4H → CH2 + 2H → CH3 + H → CH4 is the optimal path.
- Rate-determining step of the optimal path for CO2 methanation is CO → C + O.