Theoretical Study of the Methanol Dehydrogenation on Platinum Nanocluster
Abstract
The methanol dehydrogenation through the initial breaking of the O-H bond at Pt79 nanoparticle is studied with the DFT method. The comparison with an ideal surface of Pt (111) is carried out. The most stable complexes were found for COНх (x=1-4) particles adsorbed at low-coordinated atoms of nanocluster Pt79, whereas no preference for adsorption at corners and edges for Н atom was found. The adsorption energies of COНх species at corner and edge sites of platinum nanocluster increased on 0.2–0.7 eV in comparison with high-coordinated sites of regular Pt(111) surface. The stabilization effect of adsorption at nanoparticle decreases from corners to edges and then to the center of (111) facet. According to the reaction energy profile, the thermal effect of the formation of CH3O at nanocluster becomes close to zero, in difference with endothermic effect (0.5 eV) on the regular Pt(111) surface. The exothermic effects for other reaction stages at platinum nanocluster, excluding CO desorption, increase on ~0.2-0.5 eV.