Methoxide decomposition on PdZn catalysts

Abstract

Methanol decomposition can undergo two possible reaction pathways, either through C-H bond breaking or C-O bond scission. Thus in this paper, we will focus on the following adsorption complexes: C, H, O, CH3, CH2O and CH3O. Periodic density functional slab models were used to investigate the adsorption of methoxide and its relevant decomposed intermediates on optimized and strained (ΔLC% from -5% to +5%) Cu(100) and PdZn(100) surfaces. The adsorption energies of methoxide and its decomposed intermediates were studied and quantified. Thereafter, the reaction energies of methanol decomposition were calculated and analyzed on the strained Cu(100) and PdZn(100) surface.