Density Functional Theory Study on the Influence of Cation and Anion Elements Doping on the Surface of Ti<sub>3</sub>C<sub>2</sub> on the Adsorption Performance of Formaldehyde
Based on the generalized gradient approximation of density functional theory, the geometric structure and electronic properties of the intrinsic Ti<sub>3</sub>C<sub>2</sub> and Cu-, Pt-, Co-, Si-, F-, Cl- or Br-doped Ti<sub>3</sub>C<sub>2</sub> are opt...
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MDPI AG
2022-03-01
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| author | Qianyu Guo Baikang Zhu Zhouhao Zhu Mengshan Chen Jian Guo |
| author_facet | Qianyu Guo Baikang Zhu Zhouhao Zhu Mengshan Chen Jian Guo |
| author_sort | Qianyu Guo |
| collection | DOAJ |
| description | Based on the generalized gradient approximation of density functional theory, the geometric structure and electronic properties of the intrinsic Ti<sub>3</sub>C<sub>2</sub> and Cu-, Pt-, Co-, Si-, F-, Cl- or Br-doped Ti<sub>3</sub>C<sub>2</sub> are optimized, and the adsorption process of HCHO on the surface of the intrinsic Ti<sub>3</sub>C<sub>2</sub> and doped Ti<sub>3</sub>C<sub>2</sub> is calculated. The effects of adsorption energy, stability, DOS and doping on bond length were discussed. The results show that the adsorption energy of the intrinsic Ti<sub>3</sub>C<sub>2</sub> crystal plane at the top site is the strongest, at −7.58 eV. The optimal adsorption sites of HCHO on various doping systems are Cu-Top, Pt-Top, Co-Top, Si-Hollow, Cl-Hollow, F-Bridge and Br-Hollow, respectively. Among the doped elements, anion (F, Cl, Br) doping at each adsorption site generally reduces the formaldehyde adsorption activity of the substrate; cationic doping (Cu, Pt, Co, Si) enhances the adsorption activity of the substrate for formaldehyde at most of the adsorption sites, indicating that the modification effect of anions on Ti<sub>3</sub>C<sub>2</sub> is not as good as that of cations. The adsorption capacity of Si-doped Ti<sub>3</sub>C<sub>2</sub> for formaldehyde was significantly improved. Compared with the intrinsic Ti<sub>3</sub>C<sub>2</sub> crystal plane at the same adsorption site, the adsorption activity of HCHO was improved, and the highest adsorption energy was −8.09 eV. |
| first_indexed | 2024-03-09T11:02:01Z |
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| language | English |
| last_indexed | 2024-03-09T11:02:01Z |
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| spelling | doaj.art-40b416c1d5cd4b1baffe804a2dc15cee2023-12-01T01:10:44ZengMDPI AGCatalysts2073-43442022-03-0112438710.3390/catal12040387Density Functional Theory Study on the Influence of Cation and Anion Elements Doping on the Surface of Ti<sub>3</sub>C<sub>2</sub> on the Adsorption Performance of FormaldehydeQianyu Guo0Baikang Zhu1Zhouhao Zhu2Mengshan Chen3Jian Guo4School of Naval Architecture and Maritime, Zhejiang Ocean University, Zhoushan 316022, ChinaSchool of Petrochemical Engineering & Environment, Zhejiang Ocean University, Zhoushan 316022, ChinaSchool of Naval Architecture and Maritime, Zhejiang Ocean University, Zhoushan 316022, ChinaNational Engineering Research Center for Marine Aquaculture, Marine Science and Technology College, Zhejiang Ocean University, Zhoushan 316022, ChinaSchool of Petrochemical Engineering & Environment, Zhejiang Ocean University, Zhoushan 316022, ChinaBased on the generalized gradient approximation of density functional theory, the geometric structure and electronic properties of the intrinsic Ti<sub>3</sub>C<sub>2</sub> and Cu-, Pt-, Co-, Si-, F-, Cl- or Br-doped Ti<sub>3</sub>C<sub>2</sub> are optimized, and the adsorption process of HCHO on the surface of the intrinsic Ti<sub>3</sub>C<sub>2</sub> and doped Ti<sub>3</sub>C<sub>2</sub> is calculated. The effects of adsorption energy, stability, DOS and doping on bond length were discussed. The results show that the adsorption energy of the intrinsic Ti<sub>3</sub>C<sub>2</sub> crystal plane at the top site is the strongest, at −7.58 eV. The optimal adsorption sites of HCHO on various doping systems are Cu-Top, Pt-Top, Co-Top, Si-Hollow, Cl-Hollow, F-Bridge and Br-Hollow, respectively. Among the doped elements, anion (F, Cl, Br) doping at each adsorption site generally reduces the formaldehyde adsorption activity of the substrate; cationic doping (Cu, Pt, Co, Si) enhances the adsorption activity of the substrate for formaldehyde at most of the adsorption sites, indicating that the modification effect of anions on Ti<sub>3</sub>C<sub>2</sub> is not as good as that of cations. The adsorption capacity of Si-doped Ti<sub>3</sub>C<sub>2</sub> for formaldehyde was significantly improved. Compared with the intrinsic Ti<sub>3</sub>C<sub>2</sub> crystal plane at the same adsorption site, the adsorption activity of HCHO was improved, and the highest adsorption energy was −8.09 eV.https://www.mdpi.com/2073-4344/12/4/387Ti<sub>3</sub>C<sub>2</sub>adsorptionformaldehydedensity functional theory |
| spellingShingle | Qianyu Guo Baikang Zhu Zhouhao Zhu Mengshan Chen Jian Guo Density Functional Theory Study on the Influence of Cation and Anion Elements Doping on the Surface of Ti<sub>3</sub>C<sub>2</sub> on the Adsorption Performance of Formaldehyde Catalysts Ti<sub>3</sub>C<sub>2</sub> adsorption formaldehyde density functional theory |
| title | Density Functional Theory Study on the Influence of Cation and Anion Elements Doping on the Surface of Ti<sub>3</sub>C<sub>2</sub> on the Adsorption Performance of Formaldehyde |
| title_full | Density Functional Theory Study on the Influence of Cation and Anion Elements Doping on the Surface of Ti<sub>3</sub>C<sub>2</sub> on the Adsorption Performance of Formaldehyde |
| title_fullStr | Density Functional Theory Study on the Influence of Cation and Anion Elements Doping on the Surface of Ti<sub>3</sub>C<sub>2</sub> on the Adsorption Performance of Formaldehyde |
| title_full_unstemmed | Density Functional Theory Study on the Influence of Cation and Anion Elements Doping on the Surface of Ti<sub>3</sub>C<sub>2</sub> on the Adsorption Performance of Formaldehyde |
| title_short | Density Functional Theory Study on the Influence of Cation and Anion Elements Doping on the Surface of Ti<sub>3</sub>C<sub>2</sub> on the Adsorption Performance of Formaldehyde |
| title_sort | density functional theory study on the influence of cation and anion elements doping on the surface of ti sub 3 sub c sub 2 sub on the adsorption performance of formaldehyde |
| topic | Ti<sub>3</sub>C<sub>2</sub> adsorption formaldehyde density functional theory |
| url | https://www.mdpi.com/2073-4344/12/4/387 |
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