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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MDPI AG
2022-09-01
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| Series: | International Journal of Molecular Sciences |
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| Online Access: | https://www.mdpi.com/1422-0067/23/17/9997 |
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| author | Xunchao Zhang Lihua Kang Mingyuan Zhu |
| author_facet | Xunchao Zhang Lihua Kang Mingyuan Zhu |
| author_sort | Xunchao Zhang |
| collection | DOAJ |
| 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<sub>12</sub>N<sub>12</sub>NC-C<sub>2</sub>H<sub>2</sub> complexes are different. Namely, a C atom connected with a B atom is more likely to have an electrophilic reaction with H<sup>+</sup>, and a C atom connected with an N atom is more likely to have a nucleophilic reaction with CH<sub>3</sub>COO<sup>−</sup>. Through the study of three kinds of BN nanomaterials with low dimensions, we found that the zero-dimensional B<sub>12</sub>N<sub>12</sub> 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. |
| first_indexed | 2024-03-10T01:42:17Z |
| format | Article |
| id | doaj.art-6089100dd25d4139b9b239ccaf1fb69e |
| institution | Directory Open Access Journal |
| issn | 1661-6596 1422-0067 |
| language | English |
| last_indexed | 2024-03-10T01:42:17Z |
| publishDate | 2022-09-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | International Journal of Molecular Sciences |
| spelling | doaj.art-6089100dd25d4139b9b239ccaf1fb69e2023-11-23T13:21:07ZengMDPI AGInternational Journal of Molecular Sciences1661-65961422-00672022-09-012317999710.3390/ijms23179997Density Functional Theory Study of Low-Dimensional (2D, 1D, 0D) Boron Nitride Nanomaterials Catalyzing Acetylene Acetate ReactionXunchao Zhang0Lihua Kang1Mingyuan Zhu2College of Chemistry & Chemical Engineering, Yantai University, Yantai 264005, ChinaCollege of Chemistry & Chemical Engineering, Yantai University, Yantai 264005, ChinaSchool of Chemistry & Chemical Engineering, Shihezi University, Shihezi 832000, ChinaIn 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<sub>12</sub>N<sub>12</sub>NC-C<sub>2</sub>H<sub>2</sub> complexes are different. Namely, a C atom connected with a B atom is more likely to have an electrophilic reaction with H<sup>+</sup>, and a C atom connected with an N atom is more likely to have a nucleophilic reaction with CH<sub>3</sub>COO<sup>−</sup>. Through the study of three kinds of BN nanomaterials with low dimensions, we found that the zero-dimensional B<sub>12</sub>N<sub>12</sub> 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.https://www.mdpi.com/1422-0067/23/17/9997acetyleneacetic acidvinyl acetateBN nanomaterialdimension |
| spellingShingle | Xunchao Zhang Lihua Kang Mingyuan Zhu Density Functional Theory Study of Low-Dimensional (2D, 1D, 0D) Boron Nitride Nanomaterials Catalyzing Acetylene Acetate Reaction International Journal of Molecular Sciences acetylene acetic acid vinyl acetate BN nanomaterial dimension |
| 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 | acetylene acetic acid vinyl acetate BN nanomaterial dimension |
| url | https://www.mdpi.com/1422-0067/23/17/9997 |
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