Density functional study of ethylene oxidation on an Ag(111) surface

被引：15

作者：

Kobayashi, H

Nakashiro, K

Iwakuwa, T

机构：

[1] Kurashiki Univ Sci & Arts, Dept Chem Technol, Kurashiki, Okayama 7128505, Japan

[2] Mitsubishi Chem Corp, Yokkaichi Plant, Yokaichi 510, Japan

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 1999年 / 102卷 / 1-6期

关键词：

density functional method; ethylene epoxidation; Ag clusters;

D O I：

10.1007/s002140050494

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 [物理化学]; 081704 [应用化学];

摘要：

The mechanism of ethylene epoxidation on Ag surfaces has been investigated using the density functional method and Ag-n clusters (n = 3 to 10) modeling the Ag(lll) surface. The adsorption energy of O-2 to the Ag clusters was strongly dependent on the HOMO level of the cluster, and the clusters with higher HOMO levels afforded larger O-2 adsorption energies. The energetics was investigated for both the molecular and atomic oxygen epoxidation mechanisms. For the atomic oxygen mechanism, epoxidation was found to proceed without an activation energy, whereas a small amount of activation energy (about 5 kcal/mol) was calculated for the molecular oxygen mechanism.

引用

页码：237 / 243

页数：7

共 23 条

[1]

DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].