A DFT study for CO2 hydrogenation on W(111) and Ni-doped W(111) surfaces

The first-step hydrogenation of CO₂ to methanol via HCOO route, COOH route, and RWGS + CO-hydro route on Ni_xW(111) (x = 0, 1, 3) has been studied using density functional theory (DFT) calculations.