CeO_2(111)表面的氧物种对Au的活化吸附

Au Adsorption of Reactive Oxygen Species on CeO_2(111)Surface

采用第一性原理的经过库仑力修正的密度泛函方法,研究了CeO_2(111)表面不同氧空穴附近形成的不同的活性O_2物种.在此基础上,研究这些O_2物种对Au原子的吸附能力,得到过氧O_2-2对Au吸附能为1.8eV,吸附较强;超氧O-2对Au的吸附能为0.4eV,吸附较弱.研究结果为Au/CeO_2催化CO氧化提供了重要理论思路.

A systematic study on O2 adsorption on CeO2 （111） surface is carried out by use of the first principles calculations and density functional method. The formation of different reactive 02 species near the different oxygen vacancies on CeO2 （111） surface is investigated. And then on this basis, due to relatively strong interaction between peroxide O2 and Au atom, Au can be adsorbed strongly on the CeO2 （111） surface, and the adsorption energy is 1.8 eV. However, the Au atom can be weakly adsorbed nearby the superoxide O2 on the CEO2（111） surface, and the adsorption energy is only 0.4 eV. The results provide an important theoretical support for CO oxidation on Au/CeO2.