双金属片
催化作用
纳米颗粒
分解
活动站点
密度泛函理论
产量(工程)
材料科学
分子
纳米技术
化学
生物系统
化学物理
计算化学
有机化学
复合材料
生物
作者
Joakim Halldin Stenlid,Verena Streibel,Tej S. Choksi,Frank Abild‐Pedersen
出处
期刊:Chem catalysis
[Elsevier]
日期:2023-05-01
卷期号:3 (5): 100636-100636
被引量:2
标识
DOI:10.1016/j.checat.2023.100636
摘要
Bimetallic alloys have emerged as an important class of catalytic materials and span a wide range of shapes, sizes, and compositions. The combinatorics across this wide materials space makes predicting catalytic turnovers of individual active sites challenging. Herein, we introduce the stability of active sites as a descriptor for site-resolved reaction rates. The site stability unifies structural and compositional variations in a single descriptor. We compute this descriptor by using coordination-based models trained with density functional theory (DFT) calculations. Our approach enables instantaneous predictions of catalytic turnovers for nanostructures up to 12 nm in size. Using NO decomposition as the probe reaction, we identify sites on AuPt nanoparticles that, because of local structure and composition, yield rates that are one to two orders of magnitude higher than those from sites on monometallic Pt. By prescribing specific sizes, morphologies, and compositions of optimal catalytic nanoparticles, our method guides experiments toward designing bimetallic catalysts with optimal turnovers.
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