期刊
REACTION CHEMISTRY & ENGINEERING
卷 5, 期 1, 页码 66-76出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c9re00357f
关键词
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资金
- Department of Energy Basic Energy Sciences Catalysis Award [DE-FG02-03ER15467]
- National Science Foundation CBET Award [1605867]
- Department of Energy Computational Chemical Sciences Award [DE-SC0019488]
- National Science Foundation [CNS-1725797]
- California NanoSystems Institute
- Materials Research Science and Engineering Center (MRSEC) at UC Santa Barbara [NSF DMR 1720256]
- U.S. Department of Energy (DOE) [DE-FG02-03ER15467, DE-SC0019488] Funding Source: U.S. Department of Energy (DOE)
- Directorate For Engineering [1605867] Funding Source: National Science Foundation
- Div Of Chem, Bioeng, Env, & Transp Sys [1605867] Funding Source: National Science Foundation
Ab initio computational studies have made tremendous progress in describing the behavior of molecular (homogeneous) catalysts and crystalline versions of heterogeneous catalysts, but not for amorphous heterogeneous catalysts. Even widely used industrial amorphous catalysts like atomically dispersed Cr on silica remain poorly understood and largely intractable to computational investigation. The central problems are that (i) the amorphous support presents an unknown quenched disordered structure, (ii) metal atoms attach to various surface grafting sites with different rates, and (iii) the resulting grafted sites have different activation and catalytic reaction kinetics. This study combines kernel regression and importance sampling techniques to efficiently model grafting of metal ions onto a non-uniform ensemble of support environments. Our analysis uses a simple model of the quenched disordered support environment, grafting chemistry, and catalytic activity of the resulting grafted sites.
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