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浙大翁小乐EST:表面磷酸化氧化铈CVOCs催化消除,H hopping

已有 684 次阅读 2023-12-6 13:10 |个人分类:Cl-VOCs 动 态|系统分类:科研笔记

https://doi.org/10.1021/acs.est.3c06878


Surface-Phosphorylated Ceria for Chlorine-Tolerance Catalysis | Environmental Science & Technology (acs.org)


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An improved fundamental understanding of active site structures can unlock opportunities for catalysis from conceptual design to industrial practice. Herein, we present the computational discovery and experimental demonstration of a highly active surface-phosphorylated ceria catalyst that exhibits robust chlorine tolerance for catalysis. Ab initio molecular dynamics (AIMD) calculations and in situ near-ambient pressure X-ray photoelectron spectroscopy (in situ NAP-XPS) identified a predominantly HPO4 active structure on CeO2(110) and CeO2(111) facets at room temperature. Importantly, further elevating the temperature led to a unique hydrogen (H) atom hopping between coordinatively unsaturated oxygen and the adjacent P═O group of HPO4. Such a mobile H on the catalyst surface can effectively quench the chlorine radicals (Cl) via an orientated reaction analogous to hydrogen atom transfer (HAT), enabling the surface-phosphorylated CeO2-supported monolithic catalyst to exhibit both expected activity and stability for over 68 days during a pilot test, catalyzing the destruction of a complex chlorinated volatile organic compound industrial off-gas.

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有幸参与,很早之前发现H Hopping在氧化铈用于CVOCs催化燃烧时可能有所作用,翁教授做了全面的考察!



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