On the hydrogen adsorption and dissociation on Cu surfaces and nanorows
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- 作者：Leny Á ; lvarez-Falcó ; n ; Francesc Viñ ; es ; Almudena Notario-Esté ; vez ; Francesc Illas ; francesc.illas@ub.edu" class="auth_mail" title="E-mail the corresponding author
- 关键词：Copper ; Surfaces ; Nanorows ; Hydrogen adsorption ; Density functional calculations ; Dispersive forces
- 刊名：Surface Science
- 出版年：2016
- 出版时间：April 2016
- 年：2016
- 卷：646
- 期：Complete
- 页码：221-229
- 全文大小：1319 K
文摘
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H2 and H adsorption on Cu surfaces and nanorows is studied by density functional theory.
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A method to calculate nanorow line energy is presented.
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H2 adsorption and dissociation are found not to be governed by the site coordination.
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Dispersive forces are found to play a determinant role in H2 adsorption and dissociation.
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Cu(100) surfaces or facets are found to be necessary to scissor H2.