A Theoretical Study of Fe Adsorbed on Pure and Nonmetal (N, F, P, S, Cl)-Doped Ti<sub>3</sub>C<sub>2</sub>O<sub>2</sub> for Electrocatalytic Nitrogen Reduction
The possibility of using transition metal (TM)/MXene as a catalyst for the nitrogen reduction reaction (NRR) was studied by density functional theory, in which TM is an Fe atom, and MXene is pure Ti<sub>3</sub>C<sub>2</sub>O<sub>2</sub> or Ti<sub>3</sub&g...
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MDPI AG
2022-03-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/12/7/1081 |
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| author | Heng Luo Xiaoxu Wang Chubin Wan Lu Xie Minhui Song Ping Qian |
| author_facet | Heng Luo Xiaoxu Wang Chubin Wan Lu Xie Minhui Song Ping Qian |
| author_sort | Heng Luo |
| collection | DOAJ |
| description | The possibility of using transition metal (TM)/MXene as a catalyst for the nitrogen reduction reaction (NRR) was studied by density functional theory, in which TM is an Fe atom, and MXene is pure Ti<sub>3</sub>C<sub>2</sub>O<sub>2</sub> or Ti<sub>3</sub>C<sub>2</sub>O<sub>2−<i>x</i></sub> doped with N/F/P/S/Cl. The adsorption energy and Gibbs free energy were calculated to describe the limiting potentials of N<sub>2</sub> activation and reduction, respectively. N<sub>2</sub> activation was spontaneous, and the reduction potential-limiting step may be the hydrogenation of N<sub>2</sub> to *NNH and the desorption of *NH<sub>3</sub> to NH<sub>3</sub>. The charge transfer of the adsorbed Fe atoms to N<sub>2</sub> molecules weakened the interaction of N≡N, which indicates that Fe/MXene is a potential catalytic material for the NRR. In particular, doping with nonmetals F and S reduced the limiting potential of the two potential-limiting steps in the reduction reaction, compared with the undoped pure structure. Thus, Fe/MXenes doped with these nonmetals are the best candidates among these structures. |
| first_indexed | 2024-03-09T11:34:09Z |
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| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-09T11:34:09Z |
| publishDate | 2022-03-01 |
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| spelling | doaj.art-078607bda2fb472da61a91d6751048e12023-11-30T23:44:10ZengMDPI AGNanomaterials2079-49912022-03-01127108110.3390/nano12071081A Theoretical Study of Fe Adsorbed on Pure and Nonmetal (N, F, P, S, Cl)-Doped Ti<sub>3</sub>C<sub>2</sub>O<sub>2</sub> for Electrocatalytic Nitrogen ReductionHeng Luo0Xiaoxu Wang1Chubin Wan2Lu Xie3Minhui Song4Ping Qian5Department of Physics, University of Science and Technology Beijing, Beijing 100083, ChinaDP Technology, Beijing 100083, ChinaDepartment of Physics, University of Science and Technology Beijing, Beijing 100083, ChinaBeijing Advanced Innovation Center for Materials Genome Engineering, University of Science and Technology Beijing, Beijing 100083, ChinaBeijing Advanced Innovation Center for Materials Genome Engineering, University of Science and Technology Beijing, Beijing 100083, ChinaDepartment of Physics, University of Science and Technology Beijing, Beijing 100083, ChinaThe possibility of using transition metal (TM)/MXene as a catalyst for the nitrogen reduction reaction (NRR) was studied by density functional theory, in which TM is an Fe atom, and MXene is pure Ti<sub>3</sub>C<sub>2</sub>O<sub>2</sub> or Ti<sub>3</sub>C<sub>2</sub>O<sub>2−<i>x</i></sub> doped with N/F/P/S/Cl. The adsorption energy and Gibbs free energy were calculated to describe the limiting potentials of N<sub>2</sub> activation and reduction, respectively. N<sub>2</sub> activation was spontaneous, and the reduction potential-limiting step may be the hydrogenation of N<sub>2</sub> to *NNH and the desorption of *NH<sub>3</sub> to NH<sub>3</sub>. The charge transfer of the adsorbed Fe atoms to N<sub>2</sub> molecules weakened the interaction of N≡N, which indicates that Fe/MXene is a potential catalytic material for the NRR. In particular, doping with nonmetals F and S reduced the limiting potential of the two potential-limiting steps in the reduction reaction, compared with the undoped pure structure. Thus, Fe/MXenes doped with these nonmetals are the best candidates among these structures.https://www.mdpi.com/2079-4991/12/7/1081DFTMXenenitrogen reductionelectrocatalysisGibbs free energy |
| spellingShingle | Heng Luo Xiaoxu Wang Chubin Wan Lu Xie Minhui Song Ping Qian A Theoretical Study of Fe Adsorbed on Pure and Nonmetal (N, F, P, S, Cl)-Doped Ti<sub>3</sub>C<sub>2</sub>O<sub>2</sub> for Electrocatalytic Nitrogen Reduction Nanomaterials DFT MXene nitrogen reduction electrocatalysis Gibbs free energy |
| title | A Theoretical Study of Fe Adsorbed on Pure and Nonmetal (N, F, P, S, Cl)-Doped Ti<sub>3</sub>C<sub>2</sub>O<sub>2</sub> for Electrocatalytic Nitrogen Reduction |
| title_full | A Theoretical Study of Fe Adsorbed on Pure and Nonmetal (N, F, P, S, Cl)-Doped Ti<sub>3</sub>C<sub>2</sub>O<sub>2</sub> for Electrocatalytic Nitrogen Reduction |
| title_fullStr | A Theoretical Study of Fe Adsorbed on Pure and Nonmetal (N, F, P, S, Cl)-Doped Ti<sub>3</sub>C<sub>2</sub>O<sub>2</sub> for Electrocatalytic Nitrogen Reduction |
| title_full_unstemmed | A Theoretical Study of Fe Adsorbed on Pure and Nonmetal (N, F, P, S, Cl)-Doped Ti<sub>3</sub>C<sub>2</sub>O<sub>2</sub> for Electrocatalytic Nitrogen Reduction |
| title_short | A Theoretical Study of Fe Adsorbed on Pure and Nonmetal (N, F, P, S, Cl)-Doped Ti<sub>3</sub>C<sub>2</sub>O<sub>2</sub> for Electrocatalytic Nitrogen Reduction |
| title_sort | theoretical study of fe adsorbed on pure and nonmetal n f p s cl doped ti sub 3 sub c sub 2 sub o sub 2 sub for electrocatalytic nitrogen reduction |
| topic | DFT MXene nitrogen reduction electrocatalysis Gibbs free energy |
| url | https://www.mdpi.com/2079-4991/12/7/1081 |
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