Recently, associate Prof. Dongwei Ma from Prof. Yu Jia’s group published the research results on the journal of Nanoscale entitled “Enabling Multifunctional Electrocatalysts by Modifying the Basal Plane of Unifunctional 1T'-MoS2 with Anchored Transition-Metal Single Atoms”.  Article link: https://doi.org/10.1039/D1NR02251B.

Figure: (a) Top and side views of the considered adsorption sites for the transition-metal single atoms on 1T'-MoS2. (b) Adsorption energies (Ea in eV) of the transition-metal single atoms for 15 kinds of TM@MoS2 catalytic systems. (c) ηOER as the function of ΔGO*−ΔGOH* and the activity-volcano diagram. (d) ηORR as the function of ΔGOH* and the activity-volcano diagram.

Multifunctional electrocatalysts for hydrogen evolution reaction (HER), oxygen evolution reaction (OER), and oxygen reduction reaction (ORR) are attractive for the overall water-splitting, rechargeable metal-air battery, and unitized regenerative fuel cell. Single-atom catalyst (SAC) may exhibit additional advantages over its nanoparticle counterpart, and there already have been significant advances in the development of the bifunctional and trifunctional SACs for HER, ORR, and OER, but great challenges remain for their rational design. In this work, by virtue of the intrinsic excellent HER performance of 1T′-MoS2, they theoretically design the multifunctional SACs by anchoring appropriate transition-metal single atoms. Based on first-principles calculations, they have systematically studied the HER, OER, and ORR catalytic activities of the 15 kinds of SACs based on 1T′-MoS2 to screen multifunctional electrocatalysts for the overall water splitting, rechargeable metal-air batteries, and URFC. It is shown that Ni, Ir, and Pt@MoS2 are highly active for HER and OER, and Co, Pd, Mo, Os, and Cu@MoS2 are highly active for HER and ORR. The most intriguingly, Co@MoS2 is screened out as the efficient trifunctional electrocatalysts for HER, OER, and ORR. Considering that Pt@MoS2 has been synthesized very recently, it is expected that Co@MoS2 and other relevant systems can also be synthesized, and the predicted multifunctional applications will be realized. Our work provides a viable strategy to realize multifunctional SACs, i.e., modifying unifunctional materials to introduce new active sites on the surface, and gain novel insight into the phase engineering on SACs.

Master student Yuanyuan Wang is the first author of the paper, and Prof. Yu Jia and Associate Prof. Dongwei Ma are the corresponding authors of this paper. This work was supported by the National Natural Science Foundation of China and the Program for Science & Technology Innovation Talents in Universities of Henan Province.

Associate Prof. Dongwei Ma has long been engaged in the design of atomic scale catalysts, and his research results have been widely concerned by experimental and theoretical colleagues. Recently, five papers by Dongwei Ma and his coworker were selected as highly cited papers (J. Energy Chem. 2021, 54, 501-509；J. Mater. Chem. A 2021, 9 (2), 884-888；Chem. Commun.2020, 56 (25), 3673-3676；J. Energy Chem.2020, 50, 402-408；J. Phys. D: Appl. Phys.2018, 51 (6), 065109). Among these works, the paper published at 2018 (J. Phys. D: Appl. Phys.2018, 51 (6), 065109) is one of the most cited articles from China, published across the entire IOP Publishing journal portfolio within the past three years (2018 to 2020).