C2H2 semi-hydrogenation on the PdxMy cluster/graphdiyne catalysts: Effects of cluster composition and size on the activity and selectivity

被引：17

作者：

Wang, Ying ^{[1
]}

Qi, Yamin ^{[1
]}

Fan, Maohong ^{[2
,3
,4
,5
]}

Wang, Baojun ^{[1
]}

Ling, Lixia ^{[1
]}

Zhang, Riguang ^{[1
]}

机构：

[1] Taiyuan Univ Technol, Key Lab Coal Sci & Technol, Minist Educ & Shanxi Prov, Taiyuan 030024, Shanxi, Peoples R China

[2] Univ Wyoming, Dept Chem, Laramie, WY 82071 USA

[3] Univ Wyoming, Dept Petr Engn, Laramie, WY 82071 USA

[4] Georgia Inst Technol, Sch Civil & Environm Engn, Atlanta, GA 30332 USA

[5] Univ Wyoming, Sch Energy Resources, Laramie, WY 82071 USA

来源：

GREEN ENERGY & ENVIRONMENT | 2022年 / 7卷 / 03期

基金：

中国国家自然科学基金;

关键词：

Acetylene; Semi-hydrogenation; Graphdiyne; Cluster size; Cluster composition;

D O I：

10.1016/j.gee.2020.10.020

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

C2H2 semi-hydrogenation has been widely applied in industry to eliminate trace C2H2 from C2H4 feed. C2H2 semi-hydrogenation to C2H4 on a series of the newly designed catalysts, graphdiyne (GDY) as a new carbon allotrope supported different sizes of Pd x M y clusters (PdxMy /GDY, M = Cu, Ag, Au, Ni; x+y = 1-3), were studied using DFT calculations. The results found that C2H2 semi-hydrogenation to C2H4 on PdxMy/ GDY catalysts exhibits that both the activity and selectivity greatly depend on the composition and size of PdxMy /GDY catalysts. Surprisingly, our results for the first time discovered the Pd-1/GDY catalyst with GDY supported the single atom Pd that presents the best selectivity and activity toward C2H4 formation compared to the previously reported catalysts so far in C2H2 semi-hydrogenation. This study would provide a theoretical clue for designing and screening out the potential catalysts with GDY supported small sizes of PdxMy and other metal clusters in C2H2 hydrogenation. (C) 2020 Institute of Process Engineering, Chinese Academy of Sciences. Publishing services by Elsevier B.V. on behalf of KeAi Communications Co., Ltd.

引用

页码：500 / 511

页数：12

共 74 条

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