催化作用
氧气
密度泛函理论
活动站点
电子结构
电子效应
材料科学
铂金
化学
无机化学
化学工程
计算化学
工程类
有机化学
生物化学
作者
Laís Reis Borges,Adriano H. Braga,Daniela Zanchet,Jean Marcel R. Gallo,J.M.C. Bueno
标识
DOI:10.1016/j.apcatb.2023.122361
摘要
In this work, we demonstrate that knowledge of the structural parameters of Pt nanoparticles (PtNp) supported on ceria/alumina is essential for understanding the surface structure, the electronic properties of PtNp, and the effect of ceria on the catalytic activity in the water-gas shift reaction. The similar Pt-Pt and Pt-O bond distances for different PtNp sizes suggested similar electronic density of the Pt sites, indicating that changes of the electronic properties of the Pt sites, due to the size effect, were compensated by the presence of Pt-O species. The turnover frequency based on Pt0 sites varied between 2 and 10 times higher, compared to unpromoted catalysts, and was dependent on the PtNp size and morphology, which determined the density of oxygen on the surface and the density of Pt-O-Ce sites. The effect of ceria in increasing the activity could be explained by the creation of active Pt-O-Ce sites at the surface.
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