A DFT study of methanol dehydrogenation on the PdIn(110) surface

Abstract

Methanol decomposition to CO and H₂ on PdIn(110) has been studied by following the sequential dehydrogenation steps from CH₃OH → CH₃O → CH₂O → CHO → CO using density functional theory slab calculations. The first three of the four elementary steps are strongly endothermic. The last step, i.e., CHO → CO + H, is almost thermal neutral. We also examined the effect of considering van der Waals interaction on the reaction energy and activation barrier of each elementary step by using the optB88-vdW and optB86b-vdW functionals. Our results show that both overall reaction energy and activation barrier were reduced by including van der Waals interactions but the qualitative picture remains unchanged.