Fig. 1: Simulated methanol adsorption on catalysts.

Density functional theory (DFT) calculations were used to simulate the adsorption energies of methanol on low-coordinated W sites (CN = 4 and 5) of W₁₈O₄₉, as well as on the Ni site of Ni-doped W₁₈O₄₉. HB hydrogen bond, CN coordination number.