A semiempirical quantum chemistry approach to possible structures and energies of hydrogen atoms adsorbed on Pt(100) and Pt(111) clusters at a simulated Pt/aqueous electrochemical interface

被引：19

作者：

Zinola, CF ^{[1
]}

Arvia, AJ ^{[1
]}

机构：

[1] NATL UNIV LA PLATA,INST INVEST FISICOQUIM TEOR & APLICADAS,RA-1900 LA PLATA,ARGENTINA

来源：

ELECTROCHIMICA ACTA | 1996年 / 41卷 / 14期

关键词：

hydrogen; platinum; semiempirical methods;

D O I：

10.1016/0013-4686(96)00054-0

中图分类号：

O646 [电化学、电解、磁化学];

学科分类号：

081704 ;

摘要：

Extended Hueckel molecular orbital calculations for the adsorption of H-atoms in a simulated aqueous electrochemical environment on Pt(lll) and Pt(100) clusters were made. Different adsorbate configurations were considered. H-atom adsorption on hollow sites coadsorbed with an on top OH-species for Pt(lll), and H-atom adsorption on bridge sites for Pt(100) are favoured. At potentials lower than the hydrogen electrode equilibrium potential, H-adatom configurations involving subsurface Pt atoms can also be formed. For both Pt(lll) and Pt(100), these structures are probably related to species involved in the H-atom electrosorption and hydrogen evolution reaction. Copyright (C) 1996 Elsevier Science Ltd

引用

页码：2267 / 2273

页数：7

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