Defect induced electrocatalytic hydrogen properties of pentagonal PdX₂ (X = S, Se).

ABSTRACT: Searching for catalysts of hydrogen evolution reaction (HER) that can replace Pt is critical. Here, we investigated the HER electrocatalytic activity of pentagonal PdS₂ (penta-PdS₂) and PdSe₂ (penta-PdSe₂) by first-principles calculations. Three types of vacancies (V_S/Se, V_Pd, DV_S/Se) were constructed to activate the inert basal planes of PdS₂ and PdSe₂. The results show that S/Se and Pd vacancies significantly improve HER performance, and the Gibbs free energy (ΔG _H) of systems can be further regulated by vacancy concentration. Particularly, PdS₂ with 2.78% V_S, 50% V_Pd and PdSe₂ with 12.5% V_Se display the optimal ΔG<

SUBMITTER: Li J 

PROVIDER: S-EPMC9043911 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature