Theoretical Investigation of Adsorption of Molecular Oxygen on Small Copper Clusters

详细信息    查看全文

• 作者：Xiuxiang Yuan ; Liuxia Liu ; Xin Wang ; Mingli Yang ; Koblar Alan Jackson ; Julius Jellinek
• 刊名：Journal of Physical Chemistry A
• 出版年：2011
• 出版时间：August 11, 2011
• 年：2011
• 卷：115
• 期：31
• 页码：8705-8712
• 全文大小：946K
• 年卷期：v.115,no.31(August 11, 2011)
• ISSN：1520-5215

文摘

Adsorption of molecular oxygen on Cu_N (N = 2鈥?0) clusters is investigated using density functional theory under the generalized gradient approximation of Perdew-Burke-Ernzerhof. An extensive structure search is performed to identify low-energy conformations of Cu_NO₂ complexes. Optimal adsorption sites are assigned for low-energy isomers of the clusters. Among these are some new arrangements unidentified heretofore. Distinct size dependences are noted for the ground state Cu_NO₂ complexes in stability, adsorption energy, Cu鈥揙₂ bond strength, and other characteristic quantities. Cu_NO₂ with odd-N tend to have larger adsorption energies than their even-N neighbors, with the exception of Cu₆O₂, which has a relatively large adsorption energy resulting from the adsorption-induced 2D-to-3D structural transition in Cu₆. The energetically preferred spin-multiplicity of all the odd-N Cu_NO₂ complexes is doublet; it is triplet for N = 2 and 4 and singlet for N = 6, 8, and 10.