Boosting the hydrogen evolution reaction on NiTe monolayers via defect engineering: a computational study

Herein, we explored the feasibility to boost the HER catalytic performance of two-dimensional (2D) NiTe by defect engineering. By means of comprehensive density functional theory (DFT) computations, we revealed the structures, stability, electronic properties, and catalytic activities of different defective NiTe nanosheets towards the HER. The results showed that most of the NiTe-based nanosheets exhibit intrinsic metallic properties and great potential for experimental synthesis due to their low formation energies. Moreover, after the introduction of different defects, the HER catalytic activity of NiTe monolayers could be enhanced to various degrees, among which a V-Ni3Te structure was identified to have the highest HER activity with an ideal Delta G(H*) (-0.01 eV) for H* adsorption and a rather low kinetic barrier (0.22 eV) for H-2 release. Interestingly, the d-band center of the active site was revealed to perform as an effective descriptor to explain well the catalytic trends of the HER on these NiTe catalysts. Thus, defect engineering is a promising strategy to boost the highly efficient HER on NiTe monolayers, which not only helps achieve promising HER catalysts for advancing H-2 production, but also further enriches the potential applications of NiTe nanosheets in electrocatalysis.