Density Functional Theory Study of the Adsorption of C2H2 on the Cu/Pt(111) Bimetallic Surfaces

作者：Li Yi^*; Xing Yuan-Yuan; Liu Rong-Rong; Hu Jian-Ming; Zhang Yong-Fan; Chen Wen-Kai

来源：Chinese Journal of Structural Chemistry, 2013, 32(8): 1211-1221.

• density functional theory
• acetylene
• adsorption
• bimetallic surface

We applied periodic density-functional theory to investigate the adsorption of C2H2 on the Cu/Pt bimetallic and monometallic surfaces, including Cu-Pt-Pt and Pt-Cu-Pt representing the monolayer Cu on the Pt surface and subsurface Cu in the Pt surface, respectively. For the Pt(111) and Pt-Cu-Pt surfaces, C2H2 is preferentially a 3-fold "parallel-bridge" configuration, and a "mu-bridge" structure exists above the Cu(111) and Cu-Pt-Pt surfaces. The adsorption energy of C2H2 on these surfaces decreases in the order Pt(111) > Cu-Pt-Pt > Pt-Cu-Pt > Cu(111). The analysis of density of states, charge, and vibrational frequencies showed obviously weakening of the adsorbed C-C bond and high sp(2) character on the carbon atom. Furthermore, when the top-layer compositions are equal, the hearer the E-F d-band center is, the larger the C2H2 adsorption energy will be.

• 出版日期2013
• 单位中国人民武装警察部队学院; 福州大学