Ag Alloyed Pd Single-Atom Catalysts for Efficient Selective Hydrogenation of Acetylene to Ethylene in Excess Ethylene

ACS Catalysis ◽  
2015 ◽  
Vol 5 (6) ◽  
pp. 3717-3725 ◽  
Author(s):  
Guang Xian Pei ◽  
Xiao Yan Liu ◽  
Aiqin Wang ◽  
Adam F. Lee ◽  
Mark A. Isaacs ◽  
...  
Keyword(s):  
Selective Hydrogenation ◽  
Single Atom ◽  
Selective Hydrogenation Of Acetylene

scholarly journals Selective Hydrogenation of Acetylene Catalysed by a B12N12 Cluster Doped with a Single Nickel Atom: A DFT Study

Catalysts ◽  
2020 ◽  
Vol 10 (1) ◽  
pp. 115 ◽  
Author(s):  
Yun Wang ◽  
Lihua Kang
Keyword(s):  
Selective Hydrogenation ◽  
Density Functional ◽  
Reaction Path ◽  
Nickel Atom ◽  
Single Atom ◽  
Functional Theory ◽  
Acetylene Hydrogenation ◽  
Selective Hydrogenation Of Acetylene ◽  
New Type ◽  
Catalytic Performances

To obtain a catalyst based on a non-precious metal that can replace traditional palladium-based selective catalysts of acetylene hydrogenation, the catalytic performances of two different configurations of a B12N12 cluster doped with a single nickel atom were studied by a density functional theory computational approach. After analysing the effect that the adsorption of reactants onto the clusters has on the reaction path, we determined the lowest energy path for the acetylene double hydrogenation. Comparing the acetylene hydrogenation activities and ethylene product selectivities of the B11N12Ni and B12N11Ni clusters, which have different doping sites, we determined the activities of these two catalysts to be similar to each other; however, the B11N12Ni cluster was calculated to have higher selectivity for ethylene as a product. This difference may be related to the moderate adsorption of hydrogen and acetylene on the B11N12Ni cluster. As a new type of nickel-based single-atom catalyst, B11N12Ni clusters may have research value in the selective hydrogenation of acetylene.

scholarly journals N8 stabilized single-atom Pd for highly selective hydrogenation of acetylene

2021 ◽  
Vol 395 ◽  
pp. 46-53
Author(s):  
Maocong Hu ◽  
Zhiyi Wu ◽  
Zhenhua Yao ◽  
Joshua Young ◽  
Langli Luo ◽  
...  
Keyword(s):  
Selective Hydrogenation ◽  
Single Atom ◽  
Selective Hydrogenation Of Acetylene

scholarly journals Selective hydrogenation of acetylene on graphene-supported non-noble metal single-atom catalysts

2020 ◽  
Vol 63 (9) ◽  
pp. 1741-1749 ◽  
Author(s):  
Hong-Ying Zhuo ◽  
Xiaohu Yu ◽  
Qi Yu ◽  
Hai Xiao ◽  
Xin Zhang ◽  
...  
Keyword(s):  
Noble Metal ◽  
Selective Hydrogenation ◽  
Single Atom ◽  
Selective Hydrogenation Of Acetylene

Selective Hydrogenation of Acetylene to Ethylene in the Presence of a Carbonaceous Surface Layer on a Pd/Cu(111) Single-Atom Alloy

ACS Catalysis ◽  
2017 ◽  
Vol 7 (12) ◽  
pp. 8042-8049 ◽  
Author(s):  
Christopher M. Kruppe ◽  
Joel D. Krooswyk ◽  
Michael Trenary
Keyword(s):  
Surface Layer ◽  
Selective Hydrogenation ◽  
Single Atom ◽  
Selective Hydrogenation Of Acetylene ◽  
Single Atom Alloy

Investigation of the preparation methodologies of Pd-Cu single atom alloy catalysts for selective hydrogenation of acetylene

2015 ◽  
Vol 9 (4) ◽  
pp. 442-449 ◽  
Author(s):  
Xinxiang Cao ◽  
Arash Mirjalili ◽  
James Wheeler ◽  
Wentao Xie ◽  
Ben W. -L. Jang
Keyword(s):  
Selective Hydrogenation ◽  
Single Atom ◽  
Selective Hydrogenation Of Acetylene ◽  
Alloy Catalysts ◽  
Single Atom Alloy

scholarly journals BNPd single-atom catalysts for selective hydrogenation of acetylene to ethylene: a density functional theory study

2018 ◽  
Vol 5 (7) ◽  
pp. 171598 ◽  
Author(s):  
Wanqi Gong ◽  
Lihua Kang
Keyword(s):  
Density Functional Theory ◽  
Selective Hydrogenation ◽  
Density Functional ◽  
Hydrogenation Reaction ◽  
Basis Set ◽  
Single Atom ◽  
Dissociative Chemisorption ◽  
Functional Theory ◽  
Selective Hydrogenation Of Acetylene ◽  
The Density Functional Theory

The mechanisms of selective hydrogenation of acetylene to ethylene on B 11 N 12 Pd single-atom catalyst were investigated through the density functional theory by using the 6-31++G** basis set. We studied the adsorption characteristics of H 2 and C 2 H 2 , and simulated the reaction mechanism. We discovered that H 2 underwent absolute dissociative chemisorption on single-atom Pd, forming the B 11 N 12 Pd(2H) dihydride complex, and then the hydrogenation reaction with C 2 H 2 proceeded. The hydrogenation reaction of acetylene on the B 11 N 12 Pd complex complies with the Horiuti–Polanyi mechanism, and the energy barrier was as low as 26.55 kcal mol −1 . Meanwhile, it also has a higher selectivity than many bimetallic alloy single-atom catalysts.

Selective Hydrogenation of Acrolein on a Pd/Ag(111) Single-Atom Alloy Surface

2020 ◽  
Vol 124 (44) ◽  
pp. 24271-24278
Author(s):  
Mark Muir ◽  
David L. Molina ◽  
Arephin Islam ◽  
Mohammed K. Abdel-Rahman ◽  
Michael Trenary
Keyword(s):  
Selective Hydrogenation ◽  
Single Atom ◽  
Alloy Surface ◽  
Single Atom Alloy

Integration of Bimetallic Electronic Synergy with Oxide Site Isolation for Boosting Selective Hydrogenation of Acetylene

2021 ◽  
Author(s):  
Fang Liu ◽  
Yujia Xia ◽  
Wenlong Xu ◽  
Lina Cao ◽  
Qiaoqiao Guan ◽  
...  
Keyword(s):  
Selective Hydrogenation ◽  
Site Isolation ◽  
Selective Hydrogenation Of Acetylene

scholarly journals MIL-53 (Al) derived single-atom Rh catalyst for the selective hydrogenation of m-chloronitrobenzene into m-chloroaniline

2021 ◽  
Vol 42 (5) ◽  
pp. 824-834
Author(s):  
Weiyin Wang ◽  
Lu Lin ◽  
Haifeng Qi ◽  
Wenxiu Cao ◽  
Zhi Li ◽  
...  
Keyword(s):  
Selective Hydrogenation ◽  
Single Atom ◽  
Rh Catalyst

A carbonized cobalt catalyst supported by acid-activated clay for the selective hydrogenation of acetylene

2021 ◽  
Author(s):  
Aizat Aitugan ◽  
Sandugash Tanirbergenova ◽  
Yerbol Tileuberdi ◽  
Onuralp Yucel ◽  
Dildara Tugelbayeva ◽  
...  
Keyword(s):  
Selective Hydrogenation ◽  
Cobalt Catalyst ◽  
Selective Hydrogenation Of Acetylene ◽  
Acid Activated Clay
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