Insight into chemoselectivity of nitroarene hydrogenation: A DFT-D3 study of nitroarene adsorption on metal surfaces under the realistic reaction conditions
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- 作者：Lidong Zhanga ; Xiao-Ming Caoa ; xmcao@ecust.edu.cn" class="auth_mail" title="E-mail the corresponding author ; P. Hua ; b ; p.hu@qub.ac.uk" class="auth_mail" title="E-mail the corresponding author
- 关键词：Adsorption ; Pt ; Au ; Density functional theory ; Hydrogenation of nitro compounds ; Selectivity
- 刊名：Applied Surface Science
- 出版年：2017
- 出版时间：15 January 2017
- 年：2017
- 卷：392
- 期：Complete
- 页码：456-471
- 全文大小：7507 K
文摘
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Comparing the chemical bonding strengths between different functional groups of nitroarenes and metal surfaces.
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Obtaining the variation trends of adsorption configurations of nitrobenzene and 4-nitrostyrene against their coverage.
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Identifying the coverage of nitroarene and hydrogen on Pt(111) and Au(111) under the realistic hydrogenation condition.
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Proposing Gibbs free adsorption energy per surface area as a descriptor to roughly evaluate the hydrogenation selectivity.