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DOI	10.1073/PNAS.2024666118
	Identification of earth-abundant materials for selective dehydrogenation of light alkanes to olefins
	Wang T.; Li G.; Cui X.; Abild-Pedersen F.
发表日期	2021
ISSN	00278424
卷号	118 期号:11
英文摘要	Selective ethane dehydrogenation (EDH) is an attractive on-purpose strategy for industrial ethylene production. Design of an effective, stable, and earth-abundant catalyst to replace noble metal Pt is the main obstacle for its large-scale application. Herein, we report an experimentally validated theoretical framework to discover promising catalysts for EDH, which combines descriptor-based microkinetic modeling, high-throughput computations, machine-learning concepts, and experiments. Our approach efficiently evaluates 1,998 bimetallic alloys by using accurately calculated C and CH3 adsorption energies and identifies a small number of new promising noble-metal-free catalysts for selective EDH. A Ni3Mo alloy predicted to be promising is successfully synthesized, and experimentally proven to outperform Pt in selective ethylene production from EDH, representing an important contribution to the improvement of light alkane dehydrogenation to olefins. These results will provide essential additions in the discovery and application of earth-abundant materials in catalysis. © 2021 National Academy of Sciences. All rights reserved.
英文关键词	Earth-abundant materials; Ethane dehydrogenation; Heterogeneous catalysis; High-throughput; Theoretical simulation
语种	英语
scopus关键词	alkane; alkene; alloy; carbon; platinum; adsorption; Article; catalyst; dehydrogenation; isomerization; machine learning; priority journal; reaction analysis; surface property; synthesis; thermodynamics
来源期刊	Proceedings of the National Academy of Sciences of the United States of America
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/181177
作者单位	SUNCAT Center for Interface Science and Catalysis, Stanford Linear Accelerator Center, Menlo Park, CA 94025, United States; State Key Laboratory for Oxo Synthesis and Selective Oxidation, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou, 730000, China; University of Chinese Academy of Sciences, Beijing, 100049, China; Center of Artificial Photosynthesis for Solar Fuels, School of Science, Westlake University, Hangzhou, Zhejiang Province 310024, China
推荐引用方式 GB/T 7714	Wang T.,Li G.,Cui X.,et al. Identification of earth-abundant materials for selective dehydrogenation of light alkanes to olefins[J],2021,118(11).
APA	Wang T.,Li G.,Cui X.,&Abild-Pedersen F..(2021).Identification of earth-abundant materials for selective dehydrogenation of light alkanes to olefins.Proceedings of the National Academy of Sciences of the United States of America,118(11).
MLA	Wang T.,et al."Identification of earth-abundant materials for selective dehydrogenation of light alkanes to olefins".Proceedings of the National Academy of Sciences of the United States of America 118.11(2021).