DFT study of the adsorption and dissociation of methanol on NiAl (100)

被引：12

作者：

Sein, LT ^{[1
]}

Jansen, SA ^{[1
]}

机构：

[1] Temple Univ, Dept Chem, Philadelphia, PA 19122 USA

来源：

JOURNAL OF CATALYSIS | 2000年 / 196卷 / 02期

关键词：

bimetallic catalysis; DFT; methanol; NiAl;

D O I：

10.1006/jcat.2000.3047

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 the (1:1) nickel/aluminum (100) surface is modeled by quantum mechanical calculations on a small cluster, using hybrid Hartree-Fock/density functional theory. The enthalpy of adsorption at the limit of zero coverage is calculated for the high-symmetry sites. The importance of tipping of the prevalent methoxy radical species to C-O bond scission is examined. A new mechanism for dissociation is proposed, which is in excellent agreement with experimental determinations of the energy of activation for dissociation. Comparisons are made to similar reactions on Al (100). (C) 2000 Academic Press.

引用

页码：207 / 211

页数：5

共 52 条

[1]

BARGERON CB, 1982, SURF SCI, V120, pL483, DOI 10.1016/0039-6028(82)90144-3

[2] FRAGMENTATION OF MOLECULAR ADSORBATES BY ELECTRON AND ION-BOMBARDMENT - METHOXY CHEMISTRY ON AL(111) [J].