Effect of O-Vacancy Concentration and Proximity on Electronic Metal–Support Interactions: Ru/ZrO2 Catalysts,ACS Catalysis

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Effect of O-Vacancy Concentration and Proximity on Electronic Metal–Support Interactions: Ru/ZrO2 Catalysts
ACS Catalysis ( IF 11.3 ) Pub Date : 2022-08-03 , DOI: 10.1021/acscatal.2c03332
Mengru Li ₁ , Axel Groß ₁ , R. Jürgen Behm ₁

Affiliation

Continuing our investigation of electronic metal–support interactions (EMSIs) in heterogeneous catalysis, we have investigated the effect of an increasing number of oxygen vacancies at the Ru-ZrO₂ interface of supported Ru/ZrO₂ catalysts on the CO adsorption properties. Employing density functional theory based calculations and using a model system consisting of a ZrO₂(111) support and a Ru nanorod, we determined and discuss trends the O-vacancy formation energy in the interaction and charge transfer between support and Ru nanorod, in the local density of states on the Ru adsorption sites, and in the CO adsorption energy and in the C–O vibrational frequencies as a function of an increasing number of oxygen vacancies at the Ru-ZrO₂ interface. Finally, we address consequences for our understanding of the role of EMSIs in heterogeneous catalysis and implications for the catalytic performance of realistic catalysts supported on reducible oxides.

中文翻译：

O-空位浓度和接近度对电子金属-载体相互作用的影响：Ru/ZrO2 催化剂

继续研究多相催化中的电子金属-载体相互作用 (EMSI)，我们研究了负载型 Ru/ZrO _{2催化剂的 Ru-ZrO}₂界面处氧空位数量增加对 CO 吸附性能的影响。采用基于密度泛函理论的计算并使用由 ZrO ₂ (111) 载体和 Ru 纳米棒组成的模型系统，我们确定并讨论了在载体和 Ru 纳米棒之间的相互作用和电荷转移中 O 空位形成能的趋势，在Ru吸附位点、CO吸附能和C-O振动频率的局部态密度与Ru-ZrO _{2处氧空位数量增加的函数关系}界面。最后，我们讨论了我们理解 EMSI 在多相催化中的作用的后果，以及对负载在可还原氧化物上的实际催化剂的催化性能的影响。

更新日期：2022-08-03

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