Selective Hydrogenation of Acetylene Catalysed by a B<sub>12</sub>N<sub>12</sub> Cluster Doped with a Single Nickel Atom: A DFT Study
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 B<sub>12</sub>N<sub>12</sub> cluster doped with a single nickel atom...
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doaj-e431c48d66214d6b9fcada3188ee97cf2020-11-25T02:13:03ZengMDPI AGCatalysts2073-43442020-01-0110111510.3390/catal10010115catal10010115Selective Hydrogenation of Acetylene Catalysed by a B<sub>12</sub>N<sub>12</sub> Cluster Doped with a Single Nickel Atom: A DFT StudyYun Wang0Lihua Kang1School of Chemistry & Chemical Engineering, Shihezi University, Shihezi 832003, Xinjiang, ChinaSchool of Chemistry & Chemical Engineering, Shihezi University, Shihezi 832003, Xinjiang, ChinaTo 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 B<sub>12</sub>N<sub>12</sub> 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 B<sub>11</sub>N<sub>12</sub>Ni and B<sub>12</sub>N<sub>11</sub>Ni clusters, which have different doping sites, we determined the activities of these two catalysts to be similar to each other; however, the B<sub>11</sub>N<sub>12</sub>Ni 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 B<sub>11</sub>N<sub>12</sub>Ni cluster. As a new type of nickel-based single-atom catalyst, B<sub>11</sub>N<sub>12</sub>Ni clusters may have research value in the selective hydrogenation of acetylene.https://www.mdpi.com/2073-4344/10/1/115selective hydrogenationb<sub>12</sub>n<sub>12</sub>dftnon-precious metal |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Yun Wang Lihua Kang |
spellingShingle |
Yun Wang Lihua Kang Selective Hydrogenation of Acetylene Catalysed by a B<sub>12</sub>N<sub>12</sub> Cluster Doped with a Single Nickel Atom: A DFT Study Catalysts selective hydrogenation b<sub>12</sub>n<sub>12</sub> dft non-precious metal |
author_facet |
Yun Wang Lihua Kang |
author_sort |
Yun Wang |
title |
Selective Hydrogenation of Acetylene Catalysed by a B<sub>12</sub>N<sub>12</sub> Cluster Doped with a Single Nickel Atom: A DFT Study |
title_short |
Selective Hydrogenation of Acetylene Catalysed by a B<sub>12</sub>N<sub>12</sub> Cluster Doped with a Single Nickel Atom: A DFT Study |
title_full |
Selective Hydrogenation of Acetylene Catalysed by a B<sub>12</sub>N<sub>12</sub> Cluster Doped with a Single Nickel Atom: A DFT Study |
title_fullStr |
Selective Hydrogenation of Acetylene Catalysed by a B<sub>12</sub>N<sub>12</sub> Cluster Doped with a Single Nickel Atom: A DFT Study |
title_full_unstemmed |
Selective Hydrogenation of Acetylene Catalysed by a B<sub>12</sub>N<sub>12</sub> Cluster Doped with a Single Nickel Atom: A DFT Study |
title_sort |
selective hydrogenation of acetylene catalysed by a b<sub>12</sub>n<sub>12</sub> cluster doped with a single nickel atom: a dft study |
publisher |
MDPI AG |
series |
Catalysts |
issn |
2073-4344 |
publishDate |
2020-01-01 |
description |
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 B<sub>12</sub>N<sub>12</sub> 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 B<sub>11</sub>N<sub>12</sub>Ni and B<sub>12</sub>N<sub>11</sub>Ni clusters, which have different doping sites, we determined the activities of these two catalysts to be similar to each other; however, the B<sub>11</sub>N<sub>12</sub>Ni 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 B<sub>11</sub>N<sub>12</sub>Ni cluster. As a new type of nickel-based single-atom catalyst, B<sub>11</sub>N<sub>12</sub>Ni clusters may have research value in the selective hydrogenation of acetylene. |
topic |
selective hydrogenation b<sub>12</sub>n<sub>12</sub> dft non-precious metal |
url |
https://www.mdpi.com/2073-4344/10/1/115 |
work_keys_str_mv |
AT yunwang selectivehydrogenationofacetylenecatalysedbyabsub12subnsub12subclusterdopedwithasinglenickelatomadftstudy AT lihuakang selectivehydrogenationofacetylenecatalysedbyabsub12subnsub12subclusterdopedwithasinglenickelatomadftstudy |
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1724906589216833536 |