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

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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Bibliographic Details
Main Authors: Heng Luo, Xiaoxu Wang, Chubin Wan, Lu Xie, Minhui Song, Ping Qian
Format: Article
Language:English
Published: MDPI AG 2022-03-01
Series:Nanomaterials
Subjects:
DFT
MXene
nitrogen reduction
electrocatalysis
Gibbs free energy
Online Access:https://www.mdpi.com/2079-4991/12/7/1081

Internet

https://www.mdpi.com/2079-4991/12/7/1081

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