A Theoretical Study of Fe Adsorbed on Pure and Nonmetal (N, F, P, S, Cl)-Doped Ti3C2O2 for Electrocatalytic Nitrogen Reduction

Luo, Heng; Wang, Xiaoxu; Wan, Chubin; Xie, Lu; Song, Minhui; Qian, Ping

doi:10.3390/nano12071081

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A Theoretical Study of Fe Adsorbed on Pure and Nonmetal (N, F, P, S, Cl)-Doped Ti₃C₂O₂ for Electrocatalytic Nitrogen Reduction

by

Heng Luo

^1,2,

Xiaoxu Wang

³,

Chubin Wan

^1,*

,

Lu Xie

²,

Minhui Song

² and

Ping Qian

^1,2

¹

Department of Physics, University of Science and Technology Beijing, Beijing 100083, China

²

Beijing Advanced Innovation Center for Materials Genome Engineering, University of Science and Technology Beijing, Beijing 100083, China

³

DP Technology, Beijing 100083, China

^*

Author to whom correspondence should be addressed.

Nanomaterials 2022, 12(7), 1081; https://doi.org/10.3390/nano12071081

Submission received: 3 March 2022 / Revised: 17 March 2022 / Accepted: 23 March 2022 / Published: 25 March 2022

(This article belongs to the Special Issue Advanced Nanomaterials for Electrochemical Energy Conversion and Storage)

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Abstract

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 Ti₃C₂O₂ or Ti₃C₂O_2−x doped with N/F/P/S/Cl. The adsorption energy and Gibbs free energy were calculated to describe the limiting potentials of N₂ activation and reduction, respectively. N₂ activation was spontaneous, and the reduction potential-limiting step may be the hydrogenation of N₂ to *NNH and the desorption of *NH₃ to NH₃. The charge transfer of the adsorbed Fe atoms to N₂ 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.

Keywords: DFT; MXene; nitrogen reduction; electrocatalysis; Gibbs free energy

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MDPI and ACS Style

Luo, H.; Wang, X.; Wan, C.; Xie, L.; Song, M.; Qian, P. A Theoretical Study of Fe Adsorbed on Pure and Nonmetal (N, F, P, S, Cl)-Doped Ti₃C₂O₂ for Electrocatalytic Nitrogen Reduction. Nanomaterials 2022, 12, 1081. https://doi.org/10.3390/nano12071081

AMA Style

Luo H, Wang X, Wan C, Xie L, Song M, Qian P. A Theoretical Study of Fe Adsorbed on Pure and Nonmetal (N, F, P, S, Cl)-Doped Ti₃C₂O₂ for Electrocatalytic Nitrogen Reduction. Nanomaterials. 2022; 12(7):1081. https://doi.org/10.3390/nano12071081

Chicago/Turabian Style

Luo, Heng, Xiaoxu Wang, Chubin Wan, Lu Xie, Minhui Song, and Ping Qian. 2022. "A Theoretical Study of Fe Adsorbed on Pure and Nonmetal (N, F, P, S, Cl)-Doped Ti₃C₂O₂ for Electrocatalytic Nitrogen Reduction" Nanomaterials 12, no. 7: 1081. https://doi.org/10.3390/nano12071081

APA Style

Luo, H., Wang, X., Wan, C., Xie, L., Song, M., & Qian, P. (2022). A Theoretical Study of Fe Adsorbed on Pure and Nonmetal (N, F, P, S, Cl)-Doped Ti₃C₂O₂ for Electrocatalytic Nitrogen Reduction. Nanomaterials, 12(7), 1081. https://doi.org/10.3390/nano12071081

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A Theoretical Study of Fe Adsorbed on Pure and Nonmetal (N, F, P, S, Cl)-Doped Ti₃C₂O₂ for Electrocatalytic Nitrogen Reduction

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