Ag Atom Anchored on Defective Hexagonal Boron Nitride Nanosheets As Single Atom Adsorbents for Enhanced Adsorptive Desulfurization via S-Ag Bonds
Single atom adsorbents (SAAs) are a novel class of materials that have great potential in various fields, especially in the field of adsorptive desulfurization. However, it is still challenging to gain a fundamental understanding of the complicated behaviors on SAAs for adsorbing thiophenic compound...
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| Format: | Article |
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MDPI AG
2022-06-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/12/12/2046 |
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| author | Hui Liu Jie Yin Jinrui Zhang Hongshun Ran Naixia Lv Wei Jiang Hongping Li Wenshuai Zhu Huaming Li |
| author_facet | Hui Liu Jie Yin Jinrui Zhang Hongshun Ran Naixia Lv Wei Jiang Hongping Li Wenshuai Zhu Huaming Li |
| author_sort | Hui Liu |
| collection | DOAJ |
| description | Single atom adsorbents (SAAs) are a novel class of materials that have great potential in various fields, especially in the field of adsorptive desulfurization. However, it is still challenging to gain a fundamental understanding of the complicated behaviors on SAAs for adsorbing thiophenic compounds, such as 1-Benzothiophene (BT), Dibenzothiophene (DBT), and 4,6-Dimethyldibenzothiophene (4,6-DMDBT). Herein, we investigated the mechanisms of adsorptive desulfurization over a single Ag atom supported on defective hexagonal boron nitride nanosheets via density functional theory calculations. The Ag atom can be anchored onto three typical sites on the pristine h-BN, including the monoatomic defect vacancy (B-vacancy and N-vacancy) and the boron-nitrogen diatomic defect vacancy (B-N-divacancy). These three Ag-doped hexagonal boron nitride nanosheets all exhibit enhanced adsorption capacity for thiophenic compounds primarily by the S-Ag bond with π-π interaction maintaining. Furthermore, from the perspective of interaction energy, all three SAAs show a high selectivity to 4,6-DMDBT with the strong interaction energy (−33.9 kcal mol<sup>−1</sup>, −29.1 kcal mol<sup>−1</sup>, and −39.2 kcal mol<sup>−1</sup>, respectively). Notably, a little charge transfer demonstrated that the dominant driving force of such S-Ag bond is electrostatic interaction rather than coordination effect. These findings may shed light on the principles for modeling and designing high-performance and selective SAAs for adsorptive desulfurization. |
| first_indexed | 2024-03-09T22:52:52Z |
| format | Article |
| id | doaj.art-06ec39f760284663b7e8840fe4d91327 |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-09T22:52:52Z |
| publishDate | 2022-06-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-06ec39f760284663b7e8840fe4d913272023-11-23T18:16:37ZengMDPI AGNanomaterials2079-49912022-06-011212204610.3390/nano12122046Ag Atom Anchored on Defective Hexagonal Boron Nitride Nanosheets As Single Atom Adsorbents for Enhanced Adsorptive Desulfurization via S-Ag BondsHui Liu0Jie Yin1Jinrui Zhang2Hongshun Ran3Naixia Lv4Wei Jiang5Hongping Li6Wenshuai Zhu7Huaming Li8Institute for Energy Research, School of Chemistry and Chemical Engineering, Jiangsu University, Zhenjiang 212013, ChinaInstitute for Energy Research, School of Chemistry and Chemical Engineering, Jiangsu University, Zhenjiang 212013, ChinaSchool of the Environment and Safety Engineering, Jiangsu University, Zhenjiang 212013, ChinaInstitute for Energy Research, School of Chemistry and Chemical Engineering, Jiangsu University, Zhenjiang 212013, ChinaCollege of Biology and Chemistry, Xingyi Normal University for Nationalities, Xingyi 562400, ChinaInstitute for Energy Research, School of Chemistry and Chemical Engineering, Jiangsu University, Zhenjiang 212013, ChinaInstitute for Energy Research, School of Chemistry and Chemical Engineering, Jiangsu University, Zhenjiang 212013, ChinaInstitute for Energy Research, School of Chemistry and Chemical Engineering, Jiangsu University, Zhenjiang 212013, ChinaInstitute for Energy Research, School of Chemistry and Chemical Engineering, Jiangsu University, Zhenjiang 212013, ChinaSingle atom adsorbents (SAAs) are a novel class of materials that have great potential in various fields, especially in the field of adsorptive desulfurization. However, it is still challenging to gain a fundamental understanding of the complicated behaviors on SAAs for adsorbing thiophenic compounds, such as 1-Benzothiophene (BT), Dibenzothiophene (DBT), and 4,6-Dimethyldibenzothiophene (4,6-DMDBT). Herein, we investigated the mechanisms of adsorptive desulfurization over a single Ag atom supported on defective hexagonal boron nitride nanosheets via density functional theory calculations. The Ag atom can be anchored onto three typical sites on the pristine h-BN, including the monoatomic defect vacancy (B-vacancy and N-vacancy) and the boron-nitrogen diatomic defect vacancy (B-N-divacancy). These three Ag-doped hexagonal boron nitride nanosheets all exhibit enhanced adsorption capacity for thiophenic compounds primarily by the S-Ag bond with π-π interaction maintaining. Furthermore, from the perspective of interaction energy, all three SAAs show a high selectivity to 4,6-DMDBT with the strong interaction energy (−33.9 kcal mol<sup>−1</sup>, −29.1 kcal mol<sup>−1</sup>, and −39.2 kcal mol<sup>−1</sup>, respectively). Notably, a little charge transfer demonstrated that the dominant driving force of such S-Ag bond is electrostatic interaction rather than coordination effect. These findings may shed light on the principles for modeling and designing high-performance and selective SAAs for adsorptive desulfurization.https://www.mdpi.com/2079-4991/12/12/2046single atom absorbentsAg atomadsorptive desulfurizationhexagonal boron nitridedensity functional theory |
| spellingShingle | Hui Liu Jie Yin Jinrui Zhang Hongshun Ran Naixia Lv Wei Jiang Hongping Li Wenshuai Zhu Huaming Li Ag Atom Anchored on Defective Hexagonal Boron Nitride Nanosheets As Single Atom Adsorbents for Enhanced Adsorptive Desulfurization via S-Ag Bonds Nanomaterials single atom absorbents Ag atom adsorptive desulfurization hexagonal boron nitride density functional theory |
| title | Ag Atom Anchored on Defective Hexagonal Boron Nitride Nanosheets As Single Atom Adsorbents for Enhanced Adsorptive Desulfurization via S-Ag Bonds |
| title_full | Ag Atom Anchored on Defective Hexagonal Boron Nitride Nanosheets As Single Atom Adsorbents for Enhanced Adsorptive Desulfurization via S-Ag Bonds |
| title_fullStr | Ag Atom Anchored on Defective Hexagonal Boron Nitride Nanosheets As Single Atom Adsorbents for Enhanced Adsorptive Desulfurization via S-Ag Bonds |
| title_full_unstemmed | Ag Atom Anchored on Defective Hexagonal Boron Nitride Nanosheets As Single Atom Adsorbents for Enhanced Adsorptive Desulfurization via S-Ag Bonds |
| title_short | Ag Atom Anchored on Defective Hexagonal Boron Nitride Nanosheets As Single Atom Adsorbents for Enhanced Adsorptive Desulfurization via S-Ag Bonds |
| title_sort | ag atom anchored on defective hexagonal boron nitride nanosheets as single atom adsorbents for enhanced adsorptive desulfurization via s ag bonds |
| topic | single atom absorbents Ag atom adsorptive desulfurization hexagonal boron nitride density functional theory |
| url | https://www.mdpi.com/2079-4991/12/12/2046 |
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