Atomic catalysis meets heterostructure synergy: Unveiling the trifunctional efficacy of transition Metal@WS2/ReSe2.

Integrating and advancing renewable energy storage and conversion technologies such as water splitting and rechargeable air-based batteries face significant challenges in finding appropriate catalysts that offer both high activity and low cost. This paper successfully designed efficient, cost-effective, and eco-friendly catalysts that meet the requirements for hydrogen evolution reaction (HER), oxygen evolution reaction (OER), and oxygen reduction reaction (ORR) catalytic activity by employing two-dimensional (2D) transition metal dichalcogenides (TMDs) interface engineering combined with a single-atom doping strategy. First, the heterostructure was constructed, and its optimal layer spacing (3.13 Å) was determined by calculating the most negative binding energy. These materials were theoretically evaluated using density functional theory (DFT), demonstrating that transition metal (TM) can all be firmly attached to the S1 site of the WS 2 /ReSe 2 Z-scheme heterostructure with favorable binding energies and excellent electronic properties. By comparing the catalysts doped with different metals (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn), the three functional catalysts with the best performance were finally selected: Mn@WS 2 /ReSe 2 , Ni@WS 2 /ReSe 2, and Cu@WS 2 /ReSe 2. In particular, Mn@WS 2 /ReSe 2 exhibited exceptional promise as multifunctional catalysts, with overpotentials for the HER/OER/ORR of 0.05/0.29/0.35 V, respectively. The superior catalytic performance of this WS2/ReSe 2 Z-scheme heterostructure was attributed to the introduction of TM atoms and the synergistic interaction between rhenium and the TM atoms. This interaction facilitated more efficient electron transfer between the catalyst and the reactants, enhancing the overall catalytic activity. This research is a successful attempt to combine interface engineering with single-atom catalysis (SACs). It provided valuable insights into the design of next-generation multifunctional electrocatalysts, offering a novel approach to address the growing energy demands in an environmentally benign and economically viable way. • The catalytic performance of single atoms on WS 2 /ReSe 2 heterostructure was calculated by first principles for the first time. • Mn@WS 2 /ReSe 2 can be used as a admirable multifunctional catalyst with overpotentials for the HER/OER/ORR of 0.05/0.29/0.35 V. • Through a variety of stability tests, the latest configuration of a multifunctional catalyst was ultimately obtained. • The work function can be used as an important descriptor for multifunctional catalysts. [ABSTRACT FROM AUTHOR]