Theoretical studies of adsorption property on Ir4/MgO and Ir4/γ-Al2O3

doi:10.1016/S1003-9953(10)60237-X

能源化学(英文) ›› 2011, Vol. 20 ›› Issue (6): 595-602.DOI: 10.1016/S1003-9953(10)60237-X

Theoretical studies of adsorption property on Ir₄/MgO and Ir₄/γ-Al₂O₃

Xianyong Pang¹*, Duichun Li¹, Zizhang Wei², Jinmo Zhao³, Guichang Wang^3,4*

1. College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, Shanxi, China; 2. Tianjin Enviromental Engineering
Assessment Center, Tianjin 300191, China; 3. Department of Chemistry and the Central of Theory and Computational, Nankai University, Tianjin 300071,
China; 4. College of Chemistry and Chemical Engineering, Shanxi Datong University, Datong 037009, Shanxi, China

收稿日期:2010-12-30 修回日期:2011-03-28 出版日期:2011-11-20 发布日期:2011-11-18
通讯作者: 王贵昌

Theoretical studies of adsorption property on Ir₄/MgO and Ir₄/γ-Al₂O₃

Xianyong Pang¹*, Duichun Li¹, Zizhang Wei², Jinmo Zhao³, Guichang Wang^3,4*

1. College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, Shanxi, China; 2. Tianjin Enviromental Engineering
Assessment Center, Tianjin 300191, China; 3. Department of Chemistry and the Central of Theory and Computational, Nankai University, Tianjin 300071,
China; 4. College of Chemistry and Chemical Engineering, Shanxi Datong University, Datong 037009, Shanxi, China

Received:2010-12-30 Revised:2011-03-28 Online:2011-11-20 Published:2011-11-18

摘要/Abstract

摘要： The adsorption properties of atomic and molecular species on Ir₄/MgO and Ir₄/γ-Al₂O₃ have been systematically studied by means of plane-wave density functional theory (DFT) calculations using the periodic boundary conditions. The binding energies of these species were ordered as follows: H₂O<C₂H₄<H<OH<S< N<O<C. The adsorption energies of adatoms on Ir₄/MgO were larger than those on Ir₄/γ-Al₂O₃ except hydrogen atom, but were in reverse for the molecules calculated. In addition, the difference of adsorption energies on MgO and γ-Al₂O₃ supports has been elucidated by analyzing the electronic properties. A detailed investigation on state density clarifies the nature of the magnitude of adsorption energy. These calculated results are consistent well with the available experimental and theoretical results.

关键词: Ir4/MgO, Ir4/γ-Al2O3, adsorption property, DFT calculation, support effect

Abstract: The adsorption properties of atomic and molecular species on Ir₄/MgO and Ir₄/γ-Al₂O₃ have been systematically studied by means of plane-wave density functional theory (DFT) calculations using the periodic boundary conditions. The binding energies of these species were ordered as follows: H₂O<C₂H₄<H<OH<S< N<O<C. The adsorption energies of adatoms on Ir₄/MgO were larger than those on Ir₄/γ-Al₂O₃ except hydrogen atom, but were in reverse for the molecules calculated. In addition, the difference of adsorption energies on MgO and γ-Al₂O₃ supports has been elucidated by analyzing the electronic properties. A detailed investigation on state density clarifies the nature of the magnitude of adsorption energy. These calculated results are consistent well with the available experimental and theoretical results.

Key words: Ir4/MgO, Ir4/γ-Al2O3, adsorption property, DFT calculation, support effect

Xianyong Pang*, Duichun Li, Zizhang Wei, Jinmo Zhao, Guichang Wang*. Theoretical studies of adsorption property on Ir₄/MgO and Ir₄/γ-Al₂O₃[J]. 能源化学(英文), 2011, 20(6): 595-602.

Xianyong Pang*, Duichun Li, Zizhang Wei, Jinmo Zhao, Guichang Wang*. Theoretical studies of adsorption property on Ir₄/MgO and Ir₄/γ-Al₂O₃[J]. Journal of Energy Chemistry, 2011, 20(6): 595-602.

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Theoretical studies of adsorption property on Ir₄/MgO and Ir₄/γ-Al₂O₃

Theoretical studies of adsorption property on Ir₄/MgO and Ir₄/γ-Al₂O₃

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