Adsorption of methanol on Ni3Al(111) and NiAl(110): A high resolution PES study

被引：11

作者：

Svenum, I-H. ^{[1
]}

Borck, O. ^{[1
]}

Schulte, K. ^{[2
]}

Walle, L. E. ^{[1
]}

Borg, A. ^{[1
]}

机构：

[1] Norwegian Univ Sci & Technol, Dept Phys, NO-7491 Trondheim, Norway

[2] Lund Univ, Max Lab, SE-22100 Lund, Sweden

来源：

SURFACE SCIENCE | 2009年 / 603卷 / 16期

关键词：

Bimetallic alloy; NiAl; Adsorption; Methanol; Photoelectron spectroscopy; Density functional theory; CORE-LEVEL PHOTOEMISSION; DECOMPOSITION; SURFACE; OXIDATION; METHOXY; ELECTRON; CHEMISORPTION; KINETICS; CH3OH;

D O I：

10.1016/j.susc.2009.05.029

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 adsorption of methanol on Ni3Al(1 1 1) and NiAl(1 1 0) has been studied using high resolution photoemission spectroscopy (HR-PES) and density functional theory (DFT). Both methanol and methoxy are formed on these surfaces after the initial methanol exposure at low temperatures. Heating to 200 K leads to further formation of methoxy. On NiAl(1 1 0) two different methoxy species are observed where the first is formed upon methanol adsorption, and the other results from methanol decomposition during heating. The DFT calculations show that methanol and methoxy interacts with the Al atoms on both surfaces. Methanol is found to bond through the oxygen atom to the Al on-top site on Ni3Al(1 1 1) and NiAl(1 1 0) with the C-O axis tilted with respect to the surface normal. On Ni3Al(1 1 1) methoxy is situated a 2Ni+AI hollow site, whereas on NiAl(1 1 0) the Al-Al bridge site is preferred. (C)D 2009 Elsevier B.V. All rights reserved.

引用

页码：2370 / 2377

页数：8

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