Comparative study of dehydrogenation at Pt(111)/water and Pt(111)/vacuum of methanol interfaces

被引：53

作者：

Okamoto, Y

Sugino, O

Mochizuki, Y

Ikeshoji, T

Morikawa, Y

机构：

[1] NEC Corp Ltd, Fundamental Res Labs, Tsukuba, Ibaraki 3058501, Japan

[2] Univ Tokyo, Inst Solid State Phys, Kashiwa, Chiba 2778581, Japan

[3] Japan Atom Energy Res Inst, CCSE, Tokyo 1100015, Japan

[4] AIST, RICS, Tsukuba, Ibaraki 3058568, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 377卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(03)01144-8

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The dehydrogenation of methanol on Pt(1 1 1)/water and Pt(1 1 1)/vacuum interfaces was investigated by using ab initio theoretical calculations. Possible reactive intermediate structures were optimized, and energetically favorable reaction pathways were traced at these two interfaces. When all products formed through the dehydrogenation remained on a Pt(1 1 1) surface, the reaction energy of a whole dehydrogenation was smaller at the Pt(1 1 1)/water interface than that at the Pt(1 1 1)/vacuum interface by about 0.7 eV. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：236 / 242

页数：7

共 25 条

[1] GENERALIZED SCHEME OF CHEMISORPTION, ELECTROOXIDATION AND ELECTROREDUCTION OF SIMPLE ORGANIC-COMPOUNDS ON PLATINUM GROUP METALS [J].