Exploring efficient hydrogen evolution electrocatalysts of nonmetal atom doped Mo₂CO₂ MXenes by first-principles screening

Abstract

Catalytic properties and thermal stability of single nonmetal atom doped Mo2CO2 MXenes are explored using DFT calculations. An electronic descriptor is proposed to predict the HER activity of MXene-based catalysts.

Theoretical progress of MXenes as electrocatalysts for the hydrogen evolution reaction

“…Similarly, the HER activity of Mo 2 CO 2 MXene can be effectively enhanced with non-metal doping. 90 Some of the non-metal dopants, such as Si, Cl, Br and I, show very small Δ G H and can be considered as highly promising and efficient low-cost HER electrocatalysts. Analysis of the electronic properties in doped Mo 2 CO 2 MXene indicate a nearly linear correlation between Δ G H and the Bader charge transfer from adsorbed hydrogen to non-metal atoms and the electronegativity.…”

A first-principles study on Ni-decorated MoS2 for efficient formaldehyde degradation over a wide temperature range

“…45 The PBE-GGA functional has been shown to provide a more precise description of weak correlations, 46 and previous research has also showcased the efficacy of the functional in assessing the performance of SACs. 47–49 So the Perdew-–Burke-–Ernzerhof (PBE) form of the Generalized Gradient Approximation (GGA) is employed to describe exchange and correlation effects. 43,50 Based on previous research findings, a plane wave cutoff energy of 500 eV is considered sufficient to ensure the reliability of the calculated results.…”