First-Principles Calculations and Machine Learning of Hydrogen Evolution Reaction Activity of Nonmetallic Doped β-MoC Support Pt Single-Atom Catalysts.

The most widely used catalyst for the hydrogen evolution reaction (HER) is Pt, but the high cost and low abundance of Pt need to be urgently addressed. Single-atom catalysts (SACs) have been an effective means of improving the utilization of Pt atoms. In this work, we used a nonmetal (NM = B, N, O, F, Si, P, S, Cl, As, Se, Br, Te, and I) doped β-MoC (100) C-termination surface as the support, with Pt atoms dispersed on the support surface to construct Pt@NM-MoC.

A Theoretical Study of Fe Adsorbed on Pure and Nonmetal (N, F, P, S, Cl)-Doped TiCO 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 TiCO or TiCO doped with N/F/P/S/Cl. The adsorption energy and Gibbs free energy were calculated to describe the limiting potentials of N activation and reduction, respectively. N activation was spontaneous, and the reduction potential-limiting step may be the hydrogenation of N to *NNH and the desorption of *NH to NH.

Theoretical Study on the Electronic Structure and Magnetic Properties Regulation of Janus Structure of M'MCO 2D MXenes.

Motivated by the recent successful synthesis of Janus monolayer of transition metal (TM) dichalcogenides, MXenes with Janus structures are worthy of further study, concerning its electronic structure and magnetic properties. Here, we study the effect of different transition metal atoms on the structure stability and magnetic and electronic properties of M'MCO (M' and M = V, Cr and Mn). The result shows the output magnetic moment is contributed mainly by the d orbitals of the V, Cr, and Mn atoms.

System Theoretical Study on the Effect of Variable Nonmetallic Doping on Improving Catalytic Activity of 2D-TiCO for Hydrogen Evolution Reaction.

2D MXenes have been found to be one of the most promising catalysts for hydrogen evolution reaction (HER) due to their excellent electronic conductivity, hydrophilic nature, porosity and stability. Nonmetallic (NM) element doping is an effective approach to enhance the HER catalytic performance. By using the density functional theory (DFT) method, we researched the effect of nonmetallic doping (different element types, variable doping concentrations) and optimal hydrogen absorption concentration on the surface of NM-TiCO for HER catalytic activity and stability.