摘要
Density functional theory and slab model are used to investigate methanol adsorption and decomposition on SnO2(110) surface.The obtained result shows the most favorite adsorption site for methanol is the fivefold-coordinated tin atoms.The hydrogen atom was broken from hydroxyl group and bounded to the bridging oxygen atom(Ob) of SnO2 to form the new H-O bond.The calculated activation energy barrier for methanol dissociation reaction over SnO2 surface is 44.3 kJ/mol.
Density functional theory and slab model are used to investigate methanol adsorption and decomposition on SnO2 （110） surface. The obtained result shows the most favorite adsorption site for methanol is the fivefold-coordinated tin atoms. The hydrogen atom was broken from hydroxyl group and bounded to the bridging oxygen atom （Ob ） of SnO2 to form the new H - O bond. The calculated activation energy barrier for methanol dissociation reaction over SnO2 surface is 44.3 k J/mol.
出处
《分子催化》
EI
CAS
CSCD
北大核心
2008年第1期75-79,共5页
Journal of Molecular Catalysis(China)
基金
国家自然科学基金委员会-中国工程物理研究院联合基金(10676007)
福建省高等学校新世纪优秀人才支持计划
福州大学科技发展基金(2005-XQ-03)
福建省重大基金专项(2005HZ01-2-6)资助
关键词
二氧化锡
甲醇
吸附
密度泛函理论
过渡态
SnO2
Methanol
Adsorption
Density functional theory
Transition state
