Density Functional Theory Study of the Water Dissociation on Platinum Surfaces: General Trends

• Tipo: Artigo em Revista Científica Internacional
• Data: 2014

Autores

José Fagín (Autor) FCUP; Maria Natália Cordeiro (Autor) FCUP; José Richard Baptista Gomes (Autor) Outra

Revista

Título: Journal of Physical Chemistry A

Vol. 118

Páginas: 5832-5840

ISSN: 1089-5639

Editora: American Chemical Society

Indexação

ISI Web of Knowledge - 85 Citações

Scopus - 85 Citações

Classificação Científica

FOS: Ciências exactas e naturais > Química

CORDIS: Ciências Físicas > Química > Química computacional

Outras Informações

ID Authenticus: P-009-R2E

DOI: 10.1021/jp411500j

Abstract (EN): 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.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 9