Abstract
Very recently, a type of two-dimensional crystals, , has been successfully synthesized in experiment [Y.-L. Hong et al., Science 369, 670 (2020)]. Here, using first-principles calculations, we systematically investigate the potential of two-dimensional as hydrogen evolution reaction (HER) catalysts, and propose two effective ways to trigger their HER activity. Our computations reveal that while the metal vacancies cannot activate the inertia planes for HER, with vacancy exhibits excellent HER performance. Especially for , the introduction of vacancy can yield an ideal value of hydrogen adsorption Gibbs free energy , even superior to that of Pt . Moreover, by high-throughput screening of , , and transition metals, we find that introducing V/Fe/Nb/Tc/Ta atom into can significantly trigger their HER activity. The underlying physics are discussed in detail. Our work not only highlights a family of potential HER electrocatalysts, but also provides feasible strategies for triggering their HER activity.
- Received 20 January 2021
- Accepted 25 March 2021
DOI:https://doi.org/10.1103/PhysRevMaterials.5.045801
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