A Theoretical Study of Fe Adsorbed on Pure and Nonmetal (N, F, P, S, Cl)-Doped Ti3C2O2 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 Ti3C2O2 or Ti3C2O2-x doped with N/F/P/S/Cl. The adsorption energy and Gibbs free energy were calculated to describe the limiting potentials of N-2 activation and reduction, respectively. N-2 activation was spontaneous, and the reduction potential-limiting step may be the hydrogenation of N-2 to *NNH and the desorption of *NH3 to NH3. The charge transfer of the adsorbed Fe atoms to N-2 molecules weakened the interaction of N equivalent to 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.

Automated summary

The possibility of using transition metal/MXene as a catalyst for the nitrogen reduction reaction (NRR) was studied. It was found that Fe/MXenes doped with nonmetals F and S are the best candidates for catalyzing the reduction reaction.