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MD simulation of water at imperfect platinum surfaces: Part 2 electrostatics

MD simulation of water at imperfect platinum surfaces: Part 2 electrostatics
MD simulation of water at imperfect platinum surfaces: Part 2 electrostatics
Three-dimensional electrostatic potential distributions of a series of platinum\water interfaces were calculated from trajectories of molecular dynamics simulations. The electrostatic potential within the adsorbed layer shows periodic features reflecting the structure of water. It is negative at a point vacancy, due to the water molecule that occupies it. In Vacant adsorption sites the potential is close to zero, thus ion adsorption can take place there. The potential around platinum atoms at the step edge varies spatially between highly negative and positive values, therefore ion adsorption may not be possible there. However, the potential is generally close to zero near platinum atoms under the step edge, thus these atoms are open for adsorption. The corner platinum atoms of a monoatomic rectangular terrace are surrounded with highly negative and positive potentials along the steps, but they can be reached from the (011) direction because the potential is only slightly positive there. In a kink site the electrostatic potential is close to zero and the kinks are usually open towards the bulk, thus they can serve as starting points for adsorption processes or electrochemical reactions. (C) 1997 Elsevier Science S.A.
molecular-dynamics, electrolyte, interface, walls
1572-6657
161-166
Nagy, Gabor
023ee1ff-4664-4b7c-a429-6b4dec152e92
Denuault, Guy
5c76e69f-e04e-4be5-83c5-e729887ffd4e
Nagy, Gabor
023ee1ff-4664-4b7c-a429-6b4dec152e92
Denuault, Guy
5c76e69f-e04e-4be5-83c5-e729887ffd4e

Nagy, Gabor and Denuault, Guy (1997) MD simulation of water at imperfect platinum surfaces: Part 2 electrostatics. Journal of Electroanalytical Chemistry, 433 (1-2), 161-166. (doi:10.1016/S0022-0728(97)00219-2).

Record type: Article

Abstract

Three-dimensional electrostatic potential distributions of a series of platinum\water interfaces were calculated from trajectories of molecular dynamics simulations. The electrostatic potential within the adsorbed layer shows periodic features reflecting the structure of water. It is negative at a point vacancy, due to the water molecule that occupies it. In Vacant adsorption sites the potential is close to zero, thus ion adsorption can take place there. The potential around platinum atoms at the step edge varies spatially between highly negative and positive values, therefore ion adsorption may not be possible there. However, the potential is generally close to zero near platinum atoms under the step edge, thus these atoms are open for adsorption. The corner platinum atoms of a monoatomic rectangular terrace are surrounded with highly negative and positive potentials along the steps, but they can be reached from the (011) direction because the potential is only slightly positive there. In a kink site the electrostatic potential is close to zero and the kinks are usually open towards the bulk, thus they can serve as starting points for adsorption processes or electrochemical reactions. (C) 1997 Elsevier Science S.A.

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More information

Published date: 15 August 1997
Additional Information: YJ743
Keywords: molecular-dynamics, electrolyte, interface, walls

Identifiers

Local EPrints ID: 179253
URI: http://eprints.soton.ac.uk/id/eprint/179253
ISSN: 1572-6657
PURE UUID: 13fac5ae-85a7-46e3-9c5c-87b2a3fce5e9
ORCID for Guy Denuault: ORCID iD orcid.org/0000-0002-8630-9492

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Date deposited: 04 Apr 2011 08:25
Last modified: 15 Mar 2024 02:44

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Contributors

Author: Gabor Nagy
Author: Guy Denuault ORCID iD

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