C2H2 semi-hydrogenation over Cu catalysts: Revealing the influence of Cu active site types on the catalytic performance

被引：7
作者：
Wang, Yuan [1 ,2 ]
Wang, Baojun [1 ,2 ]
Fan, Maohong [3 ,4 ,5 ,6 ]
Ling, Lixia [1 ,2 ]
Zhang, Riguang [1 ,2 ]
机构：
[1] Taiyuan Univ Technol, State Key Lab Clean & Efficient Coal Utilizat, Taiyuan 030024, Shanxi, Peoples R China
[2] Taiyuan Univ Technol, Key Lab Coal Sci & Technol, Minist Educ, Taiyuan, Shanxi, Peoples R China
[3] Univ Wyoming, Dept Chem, Laramie, WY 82071 USA
[4] Univ Wyoming, Dept Petr Engn, Laramie, WY 82071 USA
[5] Georgia Inst Technol, Sch Civil & Environm Engn, Atlanta, GA 30332 USA
[6] Univ Wyoming, Sch Energy Resources, Laramie, WY 82071 USA
来源：
CHEMICAL ENGINEERING SCIENCE | 2022年 / 251卷
基金：
中国国家自然科学基金;
关键词：
C2H2; semi-hydrogenation; Cu catalysts; Active sites; Generalized coordination number; Catalytic performance; HIGHLY SELECTIVE SEMIHYDROGENATION; SYNCHRONOUS-TRANSIT METHOD; ETHENE-RICH STREAMS; ACETYLENE HYDROGENATION; ETHYLENE HYDROGENATION; ELECTROCHEMICAL REDUCTION; METHANE DEHYDROGENATION; PD-AG/AL2O3; CATALYSTS; COORDINATION-NUMBER; PALLADIUM CATALYSTS;
D O I：
10.1016/j.ces.2022.117494
中图分类号：
TQ [化学工业];
学科分类号：
0817 ;
摘要：
The type of active site is a critical factor to determine catalytic performance. Here, DFT calculations are employed to systematically investigate the influence of Cu active site type on C2H2 semihydrogenation. Generalized coordination number (GCN) from 2.5 to 7.5 is used as a descriptor to characterize the type of Cu active site, including the corner, defect, step, and terrace sites. Our results showed that GCN can differentiate the type of Cu active site. C2H2 semi-hydrogenation performance closely depends on the type of Cu active site and GCN. Among them, Cu defect site with the moderate GCN of 4.8 is screened out to exhibit the best catalytic performance, which significantly inhibits green oil formation, and presents excellent C2H4 activity and selectivity. This work provides a basis for rational design Cu catalysts with excellent performance by adjusting the type of active site and GCN in C2H2 semi-hydrogenation. (C) 2022 Elsevier Ltd. All rights reserved.
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页数：12
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