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Citation: Xu Yi-Jun, Li Jun-Qian, Zhang Yong-Fan. O₂ Adsorption on M (001) Surface with Oxygen and Magnesium Vacancies[J]. Acta Physico-Chimica Sinica, ;2003, 19(09): 815-818. doi: 10.3866/PKU.WHXB20030907 shu

O₂ Adsorption on M (001) Surface with Oxygen and Magnesium Vacancies

1.
State Key Laboratory of Structural Chemistry, Department of Chemistry, Fuzhou University, Fuzhou　350002

Received Date: 16 January 2003
Available Online: 15 September 2003

The adsorption of O2 at oxygen vacancy site (F, F＋ or F2＋site) and magnesium vacancy site (V, V－ or V2－ site) has been studied using cluster models embedding in a large array of point charges coupled to density functional method at B3LYP/6-31G(d) level. The value of point charges is determined by the self-consistent technique. The calculated results indicate that the M (001) surface with oxygen vacancies has more excellent catalyst structure contributing to the adsorptive-decomposition of O2 in comparison with the low-coordinated corner site in the previous study. The adsorption energies for O2 adsorbed on M (001) surface with oxygen vacancies are larger than those on M (001) surface with magnesium vacancies. Moreover, the M (001) surface with magnesium vacancies hardly exhibits catalytic reactivity toward O2 decomposition. The Mülliken charge analysis illustrates that, for O2 adsorption on M (001) surface with oxygen vacancies, the electrons are transferred from the substrate to the adsorbed O2 and occupy the anti-bonding orbital, π* of O2. Thus, the O－O bond strength is weakened. Potential energy curve shows that the energy barrier is considerably decreased for O2 adsorbed at oxygen vacancy site of M (001) surface when compared to that at corner site in our previous study.
- O₂;M (001) surface;Oxygen vacancy;Magnesium vacancy; Adsorption;Density functional theory;Cluster models
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O2 Adsorption on M (001) Surface with Oxygen and Magnesium Vacancies

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通讯作者: 陈斌, bchen63@163.com

O₂ Adsorption on M (001) Surface with Oxygen and Magnesium Vacancies