Structure sensitivity of double bond isomerization of butene over MgO surfaces: A periodic DFT study

Article ID	Journal	Published Year	Pages	File Type
5395094	Computational and Theoretical Chemistry	2011	5 Pages	PDF

Abstract

âº MgO surfaces with and without structure defects are studied. âº H2O is adsorbed more stable on the stepped and kinked MgO sites. âº The double bond isomerization of butene proceeds through stepwise mechanism. âº Stepped sites exhibit the highest activity compared to the flat and kinked sites.

Keywords

Double bond isomerization Butene Density functional theory calculations MgO

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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Structure sensitivity of double bond isomerization of butene over MgO surfaces: A periodic DFT study

Authors

Chuan-Ming Wang, Yang-Dong Wang, Jing Dong, Su Liu, Zai-Ku Xie,