Oscillation of Work Function during Reducible Metal Oxide Catalysis and Correlation with the Activity Property
Oscillation of Work Function during Reducible Metal Oxide Catalysis and Correlation with the Activity Property
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DOI：
10.1002/cctc.201901457
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发表时间：
2020-01
期刊：
影响因子：
4.5
通讯作者：
Yanbo Pan;Xiaochen Shen;Michael A. Holly;Libo Yao;Dezhen Wu;Abdulaziz Bentalib;Jinlong Yang;Jie Z
中科院分区：
文献类型：
--
作者：
Yanbo Pan;Xiaochen Shen;Michael A. Holly;Libo Yao;Dezhen Wu;Abdulaziz Bentalib;Jinlong Yang;Jie Z
根据RMO催化通常涉及活性中心的可逆价态转变这一事实，我们报道了一种新的模型，该模型以RMO功函数及其振动性作为描述符来描述活性性质。我们的实验和对CO氧化模型反应的DFT模拟得到了这两个参数与活度能垒之间的倒置火山关联，这与这个新模型有很好的一致性，从而验证了它的有效性。功函数和振动作为控制结构参数的结果为理解RMO催化和指导催化剂研究提供了合理的理论依据。
Deducing from the fact that RMO catalysis typically involves reversible valence states transformation of active sites, we report one new model that uses RMO work function and its oscillation as descriptors to depict the activity property. Our experiments and DFT simulations of CO oxidation model reaction lead to an inverted volcano correlation between the two descriptors and the activity energy barrier, which shows good consistence with this new model and thus validates its effectiveness. The findings of work function and the oscillation as governing structural parameters provide a plausible theory to understand RMO catalysis and guide the catalyst research.