DFT study of CO conversion on InZr(110) surface.

Methanol and methane synthesis from CO hydrogenation on a InZr(110) surface has been studied using density functional theory calculations. The CO can be chemically adsorbed via a polydentated configuration and the H molecule can dissociate to H atoms spontaneously. The methanol is primarily formed via the HCOO route instead of the RWGS route, due to its higher activation barrier of 1.