Engineering Vacancies at the 2D Nanocrystals for Robust Bifunctional Electrocatalysts

Hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) through water decomposition are feasible methods to produce green and clean energy. Herein, we report a facile two-step strategy for the preparation of non-noble metal defect-rich nanosheets by an electrochemical process at room temperature. First-principle calculations are used to study the bifunctional catalytic reaction mechanism of defect engineering in transition-metal dichalcogenides (TMDs); from the first-principle calculations, we predicted that the rich S vacancies on the nanosheet promoted electron transfer and reduced the energy barrier of electrocatalysis. As a substantiation, we conducted HER/OER electrochemical characterizations and found that the defect-rich atomic-thick tantalum sulfide is a kind of dual-function electrocatalyst with enhanced comprehensive properties of Tafel slope (39 mV/dec for HER, 38 mV/dec for OER) and low overpotential (0.099 V for HER, 0.153 V for OER) in acidic and alkaline environments, respectively. Likewise, the defect-rich catalysts exhibit high stability in acidic and alkaline solutions, which have potential applications as electrocatalysts for the large-scale production of hydrogen and oxygen.