Au Adsorption of Reactive Oxygen Species on CeO<sub>2</sub>(1l1) Surface

LI Huiying; ZHANG Juncai; LIU Yinli; LU Guanzhong

doi:10.3969/j.issn.2096-3424.2017.01.007

LI Huiying, ZHANG Juncai, LIU Yinli, LU Guanzhong. Au Adsorption of Reactive Oxygen Species on CeO2(1l1) Surface[J]. Journal of Technology, 2017, 17(1): 32-36. DOI: 10.3969/j.issn.2096-3424.2017.01.007

Citation:

Au Adsorption of Reactive Oxygen Species on CeO₂(1l1) Surface

Graphical Abstract

Graphical Abstract

Abstract

Abstract

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 O₂ species near the different oxygen vacancies on CeO₂ (111) surface is investigated. And then on this basis, due to relatively strong interaction between peroxide O₂^2- 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.