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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Main Authors:	Wanqi Gong, Lihua Kang
Format:	Article
Language:	English
Published:	The Royal Society 2018-01-01
Series:	Royal Society Open Science
Subjects:	density functional theory selective hydrogenation b11n12pd single-atom catalyst ethylene
Online Access:	https://royalsocietypublishing.org/doi/pdf/10.1098/rsos.171598

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spelling	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

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

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