First-principles design of a single-atom–alloy propane dehydrogenation catalyst

doi:10.1126/science.abg8389

GSTDTAP > 气候变化

DOI	10.1126/science.abg8389
	First-principles design of a single-atom–alloy propane dehydrogenation catalyst
	Ryan T. Hannagan; Georgios Giannakakis; Romain Réocreux; Julia Schumann; Jordan Finzel; Yicheng Wang; Angelos Michaelides; Prashant Deshlahra; Phillip Christopher; Maria Flytzani-Stephanopoulos; Michail Stamatakis; E. Charles H. Sykes
	2021-06-25
发表期刊	Science
出版年	2021
英文摘要	Nanoparticles of rhodium dispersed on metal oxides are generally poor catalysts for alkane dehydrogenation because the reactants bind too strongly to the metal. Hannagan et al. performed first-principle calculations indicating that single rhodium atoms in a copper surface should be stable and selective for conversion of propane to propene and hydrogen. Model studies of single rhodium atoms embedded in a copper (111) surface revealed a very high selectivity to propene and high resistance to the formation of surface carbon that would deactivate the catalyst. Science , abg8389, this issue p. [1444][1] The complexity of heterogeneous catalysts means that a priori design of new catalytic materials is difficult, but the well-defined nature of single-atom–alloy catalysts has made it feasible to perform unambiguous theoretical modeling and precise surface science experiments. Herein we report the theory-led discovery of a rhodium-copper (RhCu) single-atom–alloy catalyst for propane dehydrogenation to propene. Although Rh is not generally considered for alkane dehydrogenation, first-principles calculations revealed that Rh atoms disperse in Cu and exhibit low carbon-hydrogen bond activation barriers. Surface science experiments confirmed these predictions, and together these results informed the design of a highly active, selective, and coke-resistant RhCu nanoparticle catalyst that enables low-temperature nonoxidative propane dehydrogenation. [1]: /lookup/doi/10.1126/science.abg8389
领域	气候变化 ; 资源环境
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文献类型	期刊论文
条目标识符	http://119.78.100.173/C666/handle/2XK7JSWQ/334145
专题	气候变化资源环境科学
推荐引用方式 GB/T 7714	Ryan T. Hannagan,Georgios Giannakakis,Romain Réocreux,等. First-principles design of a single-atom–alloy propane dehydrogenation catalyst[J]. Science,2021.
APA	Ryan T. Hannagan.,Georgios Giannakakis.,Romain Réocreux.,Julia Schumann.,Jordan Finzel.,...&E. Charles H. Sykes.(2021).First-principles design of a single-atom–alloy propane dehydrogenation catalyst.Science.
MLA	Ryan T. Hannagan,et al."First-principles design of a single-atom–alloy propane dehydrogenation catalyst".Science (2021).