O₂ adsorption on MO₂ (M = Ru, Ir, Sn) films supported on rutile TiO₂(1 1 0) by DFT calculations: Probing the nature of metal oxide-support interaction

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• 作者：Xianglan Xu^a ; Xiongfei Sun^a ; Baozhen Sun^b ; Honggen Peng^a ; Wenming Liu^a ; Xiang Wang^a ; ^{xwang23@ncu.edu.cn" class="auth_mail" title="E-mail the corresponding author}
• 关键词：Rutile oxide ; Support effect ; Monolayer dispersion ; Bader charge ; Density of states
• 刊名：Journal of Colloid and Interface Science
• 出版年：2016
• 出版时间：1 July 2016
• 年：2016
• 卷：473
• 期：Complete
• 页码：100-111
• 全文大小：2861 K

文摘

To explore metal oxide-support interaction and its effect on O₂ adsorption, periodic DFT calculations were used to explore the most preferred O₂ molecular and dissociative adsorption on stoichiometric (MO₂) and defective (MO_2−x) (M = Ru, Ir, Sn) films supported on rutile TiO₂(1 1 0), and compared with that on pure surfaces without TiO₂(1 1 0) support. For defective RuO_2−x films, it is revealed that the TiO₂(1 1 0) support and the film thickness have an evident impact on the O₂ adsorbed species. On the contrary, the two factors show little influence for defective IrO_2−x and SnO_2−x films. The analyses for Bader charge and density of states indicate that the reducibility change of the unsaturated surface Ru atoms, which are adjacent to the bridge oxygen vacancies, is responsible for this O₂ adsorption alteration. These results provide insights into the oxide-oxide interaction, and its effect on the properties of supported oxide catalysts.