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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Density functional theory study of the water dissociation on platinum surfaces: general trends
José L C Fajín1, M Natália D S Cordeiro, José R B Gomes
1REQUIMTE, Faculdade de Ciências, Universidade do Porto , Rua do Campo Alegre, 687, P-4169-007 Porto, Portugal.
Abstract:
We report a comparative periodic density functional theory study of the reaction of water dissociation on five platinum surfaces, e.g., Pt(111) Pt(100), Pt(110), Pt(211), and Pt(321). These surfaces were chosen to study the surface structural effects in the reaction of water dissociation. It was found that water molecules adsorb stronger on surfaces presenting low coordinated atoms in the surface. In the cases of the stepped Pt(110) and kinked Pt(321) surfaces, the activation energy barriers are smaller than the adsorption energies for the water molecule on the corresponding surfaces. Therefore, the calculations suggest that the dissociation reaction will take place preferentially at corner or edge sites on platinum particles with the (110) orientation. The inclusion of the results obtained in this work in previous derived BEP relationships confirms that the adsorption energy of the reaction products arises as the most appropriate descriptor for water dissociation on transition metal surfaces.
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