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Theoretical study of the interaction of a single water molecule with Pt(111) and Pt(100) clusters. Influence of the applied potential

A molecular orbital study of the decomposition of adsorbed water on single-crystal Pt(100) and Pt(111) faces has been performed by using the extended Huckel theory. Metal surfaces are simulated with different Pt sub n clusters, and applied potentials are introduced by shifting the valence band of th...

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Published in:	Journal of physical chemistry (1952) 1988-05, Vol.92 (9), p.2512-2516
Main Authors:	ESTIU, G, MALUENDES, S. A, CASTRO, E. A, ARVIA, A. J
Format:	Article
Language:	English
Subjects:	Applied sciences Chemistry Cross-disciplinary physics: materials science rheology Exact sciences and technology General and physical chemistry Materials science Metals, semimetals and alloys Metals. Metallurgy Physics Solid-gas interface Specific materials Surface physical chemistry
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container_title	Journal of physical chemistry (1952)
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creator	ESTIU, G MALUENDES, S. A CASTRO, E. A ARVIA, A. J
description	A molecular orbital study of the decomposition of adsorbed water on single-crystal Pt(100) and Pt(111) faces has been performed by using the extended Huckel theory. Metal surfaces are simulated with different Pt sub n clusters, and applied potentials are introduced by shifting the valence band of the clusters. The different surface reactivities are revealed through the activation energies for the decomposition of adsorbed water on the (100) and the (111) faces. The reaction appears to be favored for cathodic applied potentials. 26 ref.--AA
doi_str_mv	10.1021/j100320a024
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source	American Chemical Society
subjects	Applied sciences Chemistry Cross-disciplinary physics: materials science rheology Exact sciences and technology General and physical chemistry Materials science Metals, semimetals and alloys Metals. Metallurgy Physics Solid-gas interface Specific materials Surface physical chemistry
title	Theoretical study of the interaction of a single water molecule with Pt(111) and Pt(100) clusters. Influence of the applied potential
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