Hydrogen Diffusion Guided Design of Pt-Based Alloys for Inhibition of Butadiene Over-Hydrogenation

doi:10.1002/cphc.201900380

	Hydrogen Diffusion Guided Design of Pt-Based Alloys for Inhibition of Butadiene Over-Hydrogenation
	Hu, Chaoquan 2; Sun, Jiahan 2; Wang, Dongjie 3; Peng, Mi 4; Shao, Mingyuan 1,2; Zhu, Qingshan 1,2; Ma, Ding 4
刊名	CHEMPHYSCHEM
	2019-07-16
卷号	20 期号:14 页码:1804-1811
关键词	butadiene catalyst design heterogeneous catalysis hydrogenation platinum
ISSN号	1439-4235
DOI	10.1002/cphc.201900380
英文摘要	Alloying Pt with other metals is an effective strategy to tune its performance towards selective hydrogenation reactions. Herein, we have demonstrated a process to screen Pt-based alloys for inhibition of butadiene over-hydrogenation with a model comprising isolated single atoms (ISA) embedded into Pt(111). DFT calculations reveal that the diffusion energy barrier of H co-adsorbed with 1-butene is a key parameter for the screening. The output from the ISA model was validated by testing several typical Pt-based alloys towards butadiene hydrogenation. Furthermore, an unexpected higher selectivity to cis-2-butene compared to the trans isomer and 1-butene over the PtZn alloy was explored employing the ISA model.
资助项目	National Natural Science Foundation of China (NFSC)[21606236] ; Center for Mesoscience, Institute of Process Engineering (IPE), Chinese Academy of Sciences (CAS)[COM2016A001] ; Center for Mesoscience, Institute of Process Engineering (IPE), Chinese Academy of Sciences (CAS)[MPCS-2017-A-02]
WOS关键词	SELECTIVE HYDROGENATION ; CATALYTIC-PROPERTIES ; 1,3-BUTADIENE HYDROGENATION ; INTERMETALLIC COMPOUNDS ; UNSATURATED ALDEHYDES ; STRUCTURAL-CHANGES ; RHODIUM CATALYSTS ; REACTION PATHWAYS ; IN-SITU ; PLATINUM
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	WILEY-V C H VERLAG GMBH
WOS记录号	WOS:000476917100005
资助机构	National Natural Science Foundation of China (NFSC) ; Center for Mesoscience, Institute of Process Engineering (IPE), Chinese Academy of Sciences (CAS)
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/30482]
专题	中国科学院过程工程研究所
通讯作者	Hu, Chaoquan; Zhu, Qingshan; Ma, Ding
作者单位	1.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 2.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China 3.China Univ Petr, State Key Lab Heavy Oil Proc, Beijing 102249, Peoples R China 4.Peking Univ, Coll Chem & Mol Engn, Beijing 100871, Peoples R China
推荐引用方式 GB/T 7714	Hu, Chaoquan,Sun, Jiahan,Wang, Dongjie,et al. Hydrogen Diffusion Guided Design of Pt-Based Alloys for Inhibition of Butadiene Over-Hydrogenation[J]. CHEMPHYSCHEM,2019,20(14):1804-1811.
APA	Hu, Chaoquan.,Sun, Jiahan.,Wang, Dongjie.,Peng, Mi.,Shao, Mingyuan.,...&Ma, Ding.(2019).Hydrogen Diffusion Guided Design of Pt-Based Alloys for Inhibition of Butadiene Over-Hydrogenation.CHEMPHYSCHEM,20(14),1804-1811.
MLA	Hu, Chaoquan,et al."Hydrogen Diffusion Guided Design of Pt-Based Alloys for Inhibition of Butadiene Over-Hydrogenation".CHEMPHYSCHEM 20.14(2019):1804-1811.