BNPd single-atom catalysts for selective hydrogenation of acetylene to ethylene: a density functional theory study
The mechanisms of selective hydrogenation of acetylene to ethylene on B11N12Pd single-atom catalyst were investigated through the density functional theory by using the 6-31++G** basis set. We studied the adsorption characteristics of H2 and C2H2, and simulated the reaction mechanism. We discovered...
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The Royal Society
2018-01-01
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Online Access: | https://royalsocietypublishing.org/doi/pdf/10.1098/rsos.171598 |
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doaj-3d1df1e50f3c4b5880aed4eb7273fbd32020-11-25T04:06:38ZengThe Royal SocietyRoyal Society Open Science2054-57032018-01-015710.1098/rsos.171598171598BNPd single-atom catalysts for selective hydrogenation of acetylene to ethylene: a density functional theory studyWanqi GongLihua KangThe mechanisms of selective hydrogenation of acetylene to ethylene on B11N12Pd single-atom catalyst were investigated through the density functional theory by using the 6-31++G** basis set. We studied the adsorption characteristics of H2 and C2H2, and simulated the reaction mechanism. We discovered that H2 underwent absolute dissociative chemisorption on single-atom Pd, forming the B11N12Pd(2H) dihydride complex, and then the hydrogenation reaction with C2H2 proceeded. The hydrogenation reaction of acetylene on the B11N12Pd 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.https://royalsocietypublishing.org/doi/pdf/10.1098/rsos.171598density functional theoryselective hydrogenationb11n12pdsingle-atom catalystethylene |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Wanqi Gong Lihua Kang |
spellingShingle |
Wanqi Gong Lihua Kang BNPd single-atom catalysts for selective hydrogenation of acetylene to ethylene: a density functional theory study Royal Society Open Science density functional theory selective hydrogenation b11n12pd single-atom catalyst ethylene |
author_facet |
Wanqi Gong Lihua Kang |
author_sort |
Wanqi Gong |
title |
BNPd single-atom catalysts for selective hydrogenation of acetylene to ethylene: a density functional theory study |
title_short |
BNPd single-atom catalysts for selective hydrogenation of acetylene to ethylene: a density functional theory study |
title_full |
BNPd single-atom catalysts for selective hydrogenation of acetylene to ethylene: a density functional theory study |
title_fullStr |
BNPd single-atom catalysts for selective hydrogenation of acetylene to ethylene: a density functional theory study |
title_full_unstemmed |
BNPd single-atom catalysts for selective hydrogenation of acetylene to ethylene: a density functional theory study |
title_sort |
bnpd single-atom catalysts for selective hydrogenation of acetylene to ethylene: a density functional theory study |
publisher |
The Royal Society |
series |
Royal Society Open Science |
issn |
2054-5703 |
publishDate |
2018-01-01 |
description |
The mechanisms of selective hydrogenation of acetylene to ethylene on B11N12Pd single-atom catalyst were investigated through the density functional theory by using the 6-31++G** basis set. We studied the adsorption characteristics of H2 and C2H2, and simulated the reaction mechanism. We discovered that H2 underwent absolute dissociative chemisorption on single-atom Pd, forming the B11N12Pd(2H) dihydride complex, and then the hydrogenation reaction with C2H2 proceeded. The hydrogenation reaction of acetylene on the B11N12Pd 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. |
topic |
density functional theory selective hydrogenation b11n12pd single-atom catalyst ethylene |
url |
https://royalsocietypublishing.org/doi/pdf/10.1098/rsos.171598 |
work_keys_str_mv |
AT wanqigong bnpdsingleatomcatalystsforselectivehydrogenationofacetylenetoethyleneadensityfunctionaltheorystudy AT lihuakang bnpdsingleatomcatalystsforselectivehydrogenationofacetylenetoethyleneadensityfunctionaltheorystudy |
_version_ |
1724431320468160512 |