Selective Hydrogenation of Acetylene over Pd–Boron Catalysts: A Density Functional Theory Study

2014 ◽  
Vol 118 (7) ◽  
pp. 3664-3671 ◽  
Author(s):  
Bo Yang ◽  
Robbie Burch ◽  
Christopher Hardacre ◽  
P. Hu ◽  
Philip Hughes
Keyword(s):  
Density Functional Theory ◽  
Selective Hydrogenation ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Selective Hydrogenation Of Acetylene

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.

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