Density functional theory study of the adsorption of hydrogen atoms on Cu2X (X=3d) clusters

作者：Li, Jiao; Liu, Yanqi; Zhang, Jingjing; Liang, Xiaogang; Duan, Haiming^*

来源：Chemical Physics Letters, 2016, 651: 137-143.

DOI：10.1016/j.cplett.2016.03.035

• COPPER CLUSTERS
• DISSOCIATIVE CHEMISORPTION
• ELECTRONIC-STRUCTURES
• MAGNETIC-PROPERTIES
• SMALL TI
• ENHANCEMENT
• REACTIVITY
• MOLECULES
• EVOLUTION
• STORAGE

Density functional theory is carried out to calculate the ground-state structures and electronic properties of Cu2X (X= Sc-Zn) and Cu2X-nH (n = 1-6) clusters. It is found that the dissociation adsorption of H-2 molecules of Cu2Ti has obvious advantages over the other mixed clusters. Variations of adsorption energies of Cu2X-nH (n = 1-6) are almost opposite to the energy gaps of Cu2X-(n - 1)H (n = 1-6), which is especially evident in Cu and Zn. Odd-even variations of the distribution of d electrons near the Fermi energy in Cu-3-nH and Cu2Zn-nH are opposite, which are strongly correlated to the number of H atoms.

• 出版日期2016-5
• 单位新疆大学