Insight into the Desolvation of Quaternary Ammonium Cation with Acetonitrile as a Solvent in Hydroxyl-Flat Pores: A First-Principles Calculation
Supercapacitors have a wide range of applications in high-technology fields. The desolvation of organic electrolyte cations affects the capacity size and conductivity of supercapacitors. However, few relevant studies have been published in this field. In this experiment, the adsorption behavior of p...
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| Online Access: | https://www.mdpi.com/1996-1944/16/10/3858 |
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| author | Fudong Liu Shaobin Yang Xu Zhang Shuwei Tang Yingkai Xia |
| author_facet | Fudong Liu Shaobin Yang Xu Zhang Shuwei Tang Yingkai Xia |
| author_sort | Fudong Liu |
| collection | DOAJ |
| description | Supercapacitors have a wide range of applications in high-technology fields. The desolvation of organic electrolyte cations affects the capacity size and conductivity of supercapacitors. However, few relevant studies have been published in this field. In this experiment, the adsorption behavior of porous carbon was simulated with first-principles calculations using a graphene bilayer with a layer spacing of 4–10 Å as a hydroxyl-flat pore model. The reaction energies of quaternary ammonium cations, acetonitrile, and quaternary ammonium cationic complexes were calculated in a graphene bilayer with different interlayer spacings, and the desolvation behavior of TEA<sup>+</sup> and SBP<sup>+</sup> ions was described. The critical size for the complete desolvation of [TEA(AN)]<sup>+</sup> was 4.7 Å, and the partial desolvation size ranged from 4.7 to 4.8 Å. The critical size for the complete desolvation of [SBP(AN)]<sup>+</sup> was 5.2 Å, and the partial desolvation size ranged from 5.2 to 5.5 Å. As the ionic radius of the quaternary ammonium cation decreased, the desolvation size showed a positive trend. A density of states (DOS) analysis of the desolvated quaternary ammonium cations embedded in the hydroxyl-flat pore structure showed that the conductivity of the hydroxyl-flat pore was enhanced after gaining electrons. The results of this paper provide some help in selecting organic electrolytes to improve the capacity and conductivity of supercapacitors. |
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| format | Article |
| id | doaj.art-3c75fa6516094141babb3563792bb287 |
| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-11T03:32:08Z |
| publishDate | 2023-05-01 |
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| spelling | doaj.art-3c75fa6516094141babb3563792bb2872023-11-18T02:17:17ZengMDPI AGMaterials1996-19442023-05-011610385810.3390/ma16103858Insight into the Desolvation of Quaternary Ammonium Cation with Acetonitrile as a Solvent in Hydroxyl-Flat Pores: A First-Principles CalculationFudong Liu0Shaobin Yang1Xu Zhang2Shuwei Tang3Yingkai Xia4College of Mining, Liaoning Technical University, Fuxin 123000, ChinaCollege of Mining, Liaoning Technical University, Fuxin 123000, ChinaCollege of Materials Science and Engineering, Liaoning Technical University, Fuxin 123000, ChinaCollege of Materials Science and Engineering, Liaoning Technical University, Fuxin 123000, ChinaCollege of Mining, Liaoning Technical University, Fuxin 123000, ChinaSupercapacitors have a wide range of applications in high-technology fields. The desolvation of organic electrolyte cations affects the capacity size and conductivity of supercapacitors. However, few relevant studies have been published in this field. In this experiment, the adsorption behavior of porous carbon was simulated with first-principles calculations using a graphene bilayer with a layer spacing of 4–10 Å as a hydroxyl-flat pore model. The reaction energies of quaternary ammonium cations, acetonitrile, and quaternary ammonium cationic complexes were calculated in a graphene bilayer with different interlayer spacings, and the desolvation behavior of TEA<sup>+</sup> and SBP<sup>+</sup> ions was described. The critical size for the complete desolvation of [TEA(AN)]<sup>+</sup> was 4.7 Å, and the partial desolvation size ranged from 4.7 to 4.8 Å. The critical size for the complete desolvation of [SBP(AN)]<sup>+</sup> was 5.2 Å, and the partial desolvation size ranged from 5.2 to 5.5 Å. As the ionic radius of the quaternary ammonium cation decreased, the desolvation size showed a positive trend. A density of states (DOS) analysis of the desolvated quaternary ammonium cations embedded in the hydroxyl-flat pore structure showed that the conductivity of the hydroxyl-flat pore was enhanced after gaining electrons. The results of this paper provide some help in selecting organic electrolytes to improve the capacity and conductivity of supercapacitors.https://www.mdpi.com/1996-1944/16/10/3858desolvationhydroxyl-flat porequaternary ammonium cationacetonitrilefirst-principles calculation |
| spellingShingle | Fudong Liu Shaobin Yang Xu Zhang Shuwei Tang Yingkai Xia Insight into the Desolvation of Quaternary Ammonium Cation with Acetonitrile as a Solvent in Hydroxyl-Flat Pores: A First-Principles Calculation Materials desolvation hydroxyl-flat pore quaternary ammonium cation acetonitrile first-principles calculation |
| title | Insight into the Desolvation of Quaternary Ammonium Cation with Acetonitrile as a Solvent in Hydroxyl-Flat Pores: A First-Principles Calculation |
| title_full | Insight into the Desolvation of Quaternary Ammonium Cation with Acetonitrile as a Solvent in Hydroxyl-Flat Pores: A First-Principles Calculation |
| title_fullStr | Insight into the Desolvation of Quaternary Ammonium Cation with Acetonitrile as a Solvent in Hydroxyl-Flat Pores: A First-Principles Calculation |
| title_full_unstemmed | Insight into the Desolvation of Quaternary Ammonium Cation with Acetonitrile as a Solvent in Hydroxyl-Flat Pores: A First-Principles Calculation |
| title_short | Insight into the Desolvation of Quaternary Ammonium Cation with Acetonitrile as a Solvent in Hydroxyl-Flat Pores: A First-Principles Calculation |
| title_sort | insight into the desolvation of quaternary ammonium cation with acetonitrile as a solvent in hydroxyl flat pores a first principles calculation |
| topic | desolvation hydroxyl-flat pore quaternary ammonium cation acetonitrile first-principles calculation |
| url | https://www.mdpi.com/1996-1944/16/10/3858 |
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