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Density Functional Theory Study of Low-Dimensional (2D, 1D, 0D) Boron Nitride Nanomaterials Catalyzing Acetylene Acetate Reaction

In this paper, density functional theory (DFT) was used to study the possibility of low-dimensional (2D, 1D, 0D) boron nitride nanomaterials to catalyze acetylene acetate reaction, and further explore the possible source of this catalytic activity. It is found that the catalytic activity of boron ni...

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Autores principales: Zhang, Xunchao, Kang, Lihua, Zhu, Mingyuan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9456482/
https://www.ncbi.nlm.nih.gov/pubmed/36077397
http://dx.doi.org/10.3390/ijms23179997
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author Zhang, Xunchao
Kang, Lihua
Zhu, Mingyuan
author_facet Zhang, Xunchao
Kang, Lihua
Zhu, Mingyuan
author_sort Zhang, Xunchao
collection PubMed
description In this paper, density functional theory (DFT) was used to study the possibility of low-dimensional (2D, 1D, 0D) boron nitride nanomaterials to catalyze acetylene acetate reaction, and further explore the possible source of this catalytic activity. It is found that the catalytic activity of boron nitride nanomaterials for acetylene acetate reaction will change with the change of the geometric structure (dimension) and reaction site of the catalyst. From the geometric structure, the reaction components and the zero-dimensional BN catalyst can form chemical bonds and form complexes, while only physical adsorption occurs on the surface of the one-dimensional and two-dimensional BN catalysts. From the reaction site, the properties of different C sites on the B(12)N(12)NC-C(2)H(2) complexes are different. Namely, a C atom connected with a B atom is more likely to have an electrophilic reaction with H(+), and a C atom connected with an N atom is more likely to have a nucleophilic reaction with CH(3)COO(−). Through the study of three kinds of BN nanomaterials with low dimensions, we found that the zero-dimensional B(12)N(12) nanocage broke the inherent reaction inertia of BN materials and showed good catalytic activity in an acetylene acetate reaction, which is very likely to be a non-metallic catalyst for the acetylene gas-phase preparation of vinyl acetate.
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spelling pubmed-94564822022-09-09 Density Functional Theory Study of Low-Dimensional (2D, 1D, 0D) Boron Nitride Nanomaterials Catalyzing Acetylene Acetate Reaction Zhang, Xunchao Kang, Lihua Zhu, Mingyuan Int J Mol Sci Article In this paper, density functional theory (DFT) was used to study the possibility of low-dimensional (2D, 1D, 0D) boron nitride nanomaterials to catalyze acetylene acetate reaction, and further explore the possible source of this catalytic activity. It is found that the catalytic activity of boron nitride nanomaterials for acetylene acetate reaction will change with the change of the geometric structure (dimension) and reaction site of the catalyst. From the geometric structure, the reaction components and the zero-dimensional BN catalyst can form chemical bonds and form complexes, while only physical adsorption occurs on the surface of the one-dimensional and two-dimensional BN catalysts. From the reaction site, the properties of different C sites on the B(12)N(12)NC-C(2)H(2) complexes are different. Namely, a C atom connected with a B atom is more likely to have an electrophilic reaction with H(+), and a C atom connected with an N atom is more likely to have a nucleophilic reaction with CH(3)COO(−). Through the study of three kinds of BN nanomaterials with low dimensions, we found that the zero-dimensional B(12)N(12) nanocage broke the inherent reaction inertia of BN materials and showed good catalytic activity in an acetylene acetate reaction, which is very likely to be a non-metallic catalyst for the acetylene gas-phase preparation of vinyl acetate. MDPI 2022-09-02 /pmc/articles/PMC9456482/ /pubmed/36077397 http://dx.doi.org/10.3390/ijms23179997 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Zhang, Xunchao
Kang, Lihua
Zhu, Mingyuan
Density Functional Theory Study of Low-Dimensional (2D, 1D, 0D) Boron Nitride Nanomaterials Catalyzing Acetylene Acetate Reaction
title Density Functional Theory Study of Low-Dimensional (2D, 1D, 0D) Boron Nitride Nanomaterials Catalyzing Acetylene Acetate Reaction
title_full Density Functional Theory Study of Low-Dimensional (2D, 1D, 0D) Boron Nitride Nanomaterials Catalyzing Acetylene Acetate Reaction
title_fullStr Density Functional Theory Study of Low-Dimensional (2D, 1D, 0D) Boron Nitride Nanomaterials Catalyzing Acetylene Acetate Reaction
title_full_unstemmed Density Functional Theory Study of Low-Dimensional (2D, 1D, 0D) Boron Nitride Nanomaterials Catalyzing Acetylene Acetate Reaction
title_short Density Functional Theory Study of Low-Dimensional (2D, 1D, 0D) Boron Nitride Nanomaterials Catalyzing Acetylene Acetate Reaction
title_sort density functional theory study of low-dimensional (2d, 1d, 0d) boron nitride nanomaterials catalyzing acetylene acetate reaction
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9456482/
https://www.ncbi.nlm.nih.gov/pubmed/36077397
http://dx.doi.org/10.3390/ijms23179997
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