First-principles study of oxygen adsorbed on Au-doped RuO2 (110) surface

doi:10.1088/1674-1056/ab4cdc

中国物理B ›› 2019, Vol. 28 ›› Issue (11): 116107-116107.doi: 10.1088/1674-1056/ab4cdc

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

First-principles study of oxygen adsorbed on Au-doped RuO₂ (110) surface

Ji Zhang(张季), De-Ming Zhang(张德明)

1 An Hui Xin Hua University, Hefei 230088, China;
2 Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031, China

收稿日期:2019-08-23 修回日期:2019-10-08 出版日期:2019-11-05 发布日期:2019-11-05
通讯作者: Ji Zhang E-mail:coolfall123@126.com
基金资助:
Project supported by the Natural Science Foundation of Anhui Province, China (Grant Nos. KJ2018A0588 and KJ2019A0879).

First-principles study of oxygen adsorbed on Au-doped RuO₂ (110) surface

Ji Zhang(张季)¹, De-Ming Zhang(张德明)^1,2

1 An Hui Xin Hua University, Hefei 230088, China;
2 Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031, China

Received:2019-08-23 Revised:2019-10-08 Online:2019-11-05 Published:2019-11-05
Contact: Ji Zhang E-mail:coolfall123@126.com
Supported by:
Project supported by the Natural Science Foundation of Anhui Province, China (Grant Nos. KJ2018A0588 and KJ2019A0879).

摘要/Abstract

摘要： Density functional theory calculations are carried out to identify various configurations of oxygen molecules adsorbed on the Au-doped RuO₂ (110) surface. The binding energy calculations indicate that O₂ molecules are chemically adsorbed on the coordinatively unsaturated Ru (Ru_cus) sites and the bridge oxygen vacancies on the Au sites. Transition state calculations show that O^* can exist on the Ru_cus site by O₂^* dissociation and diffusion. The calculations of the reaction path of CO indicate that the reaction energy barrier of CO adsorbed on Au with lattice oxygen decreases to 0.28 eV and requires less energy than that on the undoped structure.

关键词: CO, metal oxides, density functional theory, ruthenium oxide, O₂ adsoption

Abstract: Density functional theory calculations are carried out to identify various configurations of oxygen molecules adsorbed on the Au-doped RuO₂ (110) surface. The binding energy calculations indicate that O₂ molecules are chemically adsorbed on the coordinatively unsaturated Ru (Ru_cus) sites and the bridge oxygen vacancies on the Au sites. Transition state calculations show that O^* can exist on the Ru_cus site by O₂^* dissociation and diffusion. The calculations of the reaction path of CO indicate that the reaction energy barrier of CO adsorbed on Au with lattice oxygen decreases to 0.28 eV and requires less energy than that on the undoped structure.

Key words: CO, metal oxides, density functional theory, ruthenium oxide, O₂ adsoption

中图分类号: (Alloys )

61.66.Dk

61.72.J- (Point defects and defect clusters) 61.72.Bb (Theories and models of crystal defects) 61.72.uj (III-V and II-VI semiconductors)

张季, 张德明. First-principles study of oxygen adsorbed on Au-doped RuO₂ (110) surface[J]. 中国物理B, 2019, 28(11): 116107-116107.

Ji Zhang(张季), De-Ming Zhang(张德明). First-principles study of oxygen adsorbed on Au-doped RuO₂ (110) surface[J]. Chin. Phys. B, 2019, 28(11): 116107-116107.

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First-principles study of oxygen adsorbed on Au-doped RuO₂ (110) surface

First-principles study of oxygen adsorbed on Au-doped RuO₂ (110) surface

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