A Density Functional Theory Study of Interaction of CuCl with Silica-titania Supports

作者：Zhang Riguang^*; Ren Jun; Ling Lixia; Liu Shusen; Li Zhong

来源：Acta Chimica Sinica, 2010, 68(9): 851-857.

• cuprous chloride
• silica
• titanium-silica mixed oxide
• geometric structure
• density functional theory

The clusters contain 0 and 1 hydroxyl groups at the titanium center, noted as Ti(bulk)Si(4)Si(6) and Ti(suf)(OH)Si(3)Si(6), respectively, were used to simulate the Ti(IV) center in the silica matrix. The interactions of CuCl with SiO(2)-TiO(2) mixed oxide were systematically studied by the first-principle DFT-GGA calculations. The calculation results show that incorporation of Ti atoms into silica can enhance the interaction of CuCl with the oxide support, leading to more stable CuCl/SiO(2)-TiO(2) catalysts. In addition, the frontier molecular orbital shows that the HOMO orbits of the CuCl/Ti(bulk)Si(4)Si(6) and CuCl/Ti(suf)(OH)Si(3)Si(6) adsorbed clusters were mainly contributed by Cu atoms, while the LUMO orbits were contributed by Ti atoms. The calculation results were in accordance with the experimental facts.

• 出版日期2010-5-14
• 单位太原理工大学