We studied methanol dehydrogenation to CO and H on PdIn (110) using the plane wave density functional theory method. The pathway leading to CO formation: CH3OH?CH3O?CH2O?CHO?CO, was mapped out. Stable adsorption configurations of CH3OH, CH3O, CH2O, CHO and CO were determined and compared with those on pure Pd and PdZn alloy surfaces. The adsorption of CH3OH and CH3O was strengthened as compared with those on pure the Pd surface but weakened with respect to those on PdZn surface. On the other hand, the adsorption of CH2O, CHO and CO becomes weaker than on those on the Pd and PdZn surfaces.

Methanol dehydrogenation on PdIn(110) surface

244th National Meeting (2012)

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