Interaction of H2O with the Platinum Pt (001), (011), and (111) Surfaces: A Density Functional Theory Study with Long-Range Dispersion Corrections.

ABSTRACT: Platinum is a noble metal that is widely used for the electrocatalytic production of hydrogen, but the surface reactivity of platinum toward water is not yet fully understood, even though the effect of water adsorption on the surface free energy of Pt is important in the interpretation of the morphology and catalytic properties of this metal. In this study, we have carried out density functional theory calculations with long-range dispersion corrections [DFT-D3-(BJ)] to investigate the interaction of H2O with the Pt (001), (011), and (111) surfaces. During the adsorption of a single H2O molecule on various Pt surfaces, it was found that the lowest adsorption energy (E ads) was obtained for the dissociative adsorption of H2O on the (001) surface, followed by the (011) and (111) surfaces. Wh

SUBMITTER: Ungerer MJ 

PROVIDER: S-EPMC7011760 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature