Sorption of ethene and ethane on the V2O5(001)/TiO2(001) anatase interface

被引：9
|
作者：
Sayle, DC [1 ]
Catlow, CRA [1 ]
Perrin, MA [1 ]
Nortier, P [1 ]
机构：
[1] RHONE POULENC RECH, CTR RECH, F-93308 AUBERVILLIERS, FRANCE
来源：
CATALYSIS LETTERS | 1996年 / 38卷 / 3-4期
关键词：
selective oxidation; V2O5; catalysts; computation; simulation;
D O I：
10.1007/BF00806569
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：
Simulation techniques have been employed to investigate the differences in the low energy adsorption configurations of ethene and ethane on the TiO2 supported and unsupported V2O5(001) surface. We find that the ethene molecule approaches much closer to the supported V2O5(001) surface which is reflected in the 40 kJ mol(-1) higher adsorption energy. The low energy adsorption configuration located for ethane on the supported V2O5 shows that the molecule does not approach as close to the supported V2O5 surface as does ethene, resulting in the adsorption energy of ethane being 52 kJ mol(-1) lower than that of ethene on the supported V2O5 surface.
引用
收藏
页码：203 / 208
页数：6
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