Issue

Vol. 18 (2026)

Constructing Double Heterojunctions on 1T/2H-MoS2@Co3S4 Electrocatalysts for Regulating Li2O2 Formation in Lithium-Oxygen Batteries

https://doi.org/10.1007/s40820-025-01895-x
Yichuan Dou
Key Laboratory for Liquid‑Solid Structural Evolution and Processing of Materials (Ministry of Education), Shandong University, Jinan 250061, People’s Republic of China
Zhuang Liu
Key Laboratory for Liquid‑Solid Structural Evolution and Processing of Materials (Ministry of Education), Shandong University, Jinan 250061, People’s Republic of China
Lanling Zhao
School of Physics, Shandong University, Jinan 250061, People’s Republic of China
Jian Zhang
Shandong Guiyuan Advanced Ceramics Co., Ltd, Zibo 255020, People’s Republic of China
Fanpeng Meng
Shandong Guiyuan Advanced Ceramics Co., Ltd, Zibo 255020, People’s Republic of China
Yao Liu
Key Laboratory for Liquid‑Solid Structural Evolution and Processing of Materials (Ministry of Education), Shandong University, Jinan 250061, People’s Republic of China
Zidong Zhang
Key Laboratory for Liquid‑Solid Structural Evolution and Processing of Materials (Ministry of Education), Shandong University, Jinan 250061, People’s Republic of China
Xingao Li
School of Physics, Shandong University, Jinan 250061, People’s Republic of China
Zheng Shang
School of Physics, Shandong University, Jinan 250061, People’s Republic of China
Lu Wang
School of Physics, Shandong University, Jinan 250061, People’s Republic of China
Jun Wang
Key Laboratory for Liquid‑Solid Structural Evolution and Processing of Materials (Ministry of Education), Shandong University, Jinan 250061, People’s Republic of China

Corresponding Author: Jun Wang

jw707@sdu.edu.cn

Nano-Micro Letters, Vol. 18 (2026), Article Number: 51

Abstract

Co3S4 electrocatalysts with mixed valences of Co ions and excellent structural stability possess favorable oxygen evolution reaction (OER) activity, yet challenges remain in fabricating rechargeable lithium-oxygen batteries (LOBs) due to their poor OER performance, resulting from poor electrical conductivity and overly strong intermediate adsorption. In this work, fancy double heterojunctions on 1T/2H-MoS2@Co3S4 (1T/2H-MCS) were constructed derived from the charge donation from Co to Mo ions, thus inducing the phase transformation of MoS2 from 2H to 1T. The unique features of these double heterojunctions endow the 1T/2H-MCS with complementary catalysis during charging and discharging processes. It is worth noting that 1T-MoS2@Co3S4 could provide fast Co–S–Mo electron transport channels to promote ORR/OER kinetics, and 2H-MoS2@Co3S4 contributed to enabling moderate eg orbital occupancy when adsorbed with oxygen-containing intermediates. On the basis, the Li2O2 nucleation route was changed to solution and surface dual pathways, improving reversible deposition and decomposition kinetics. As a result, 1T/2H-MCS cathodes exhibit an improved electrocatalytic performance compared with those of Co3S4 and MoS2 cathodes. This innovative heterostructure design provides a reliable strategy to construct efficient transition metal sulfide catalysts by improving electrical conductivity and modulating adsorption toward oxygenated intermediates for LOBs.


Highlights:
1 1T/2H-MoS2@Co3S4 electrocatalysts were constructed by interfacial charge donation from Co to Mo atoms, resulting in formation of double heterojunctions including 1T-MoS2@Co3S4 and 2H-MoS2@Co3S4.
2 Complementary effect from double heterojunctions not only triggered fast charge transport on Co–S–Mo couplings, but also enabled moderate eg orbital occupancy to adsorb oxygen-containing intermediates for efficient oxygen electrocatalysis.
3 Optimal adsorption energies for solution and surface dual reaction pathways were achieved, forming two kinds of discharge product morphologies during cycling to enhance performance of Li–O2 batteries.

Keywords

Double heterojunctions d-p hybridization Tunable Li2O2 deposition Electrocatalysts Lithium-oxygen batteries
Dou, Yichuan, Zhuang Liu, Lanling Zhao, Jian Zhang, Fanpeng Meng, Yao Liu, Zidong Zhang, Xingao Li, Zheng Shang, Lu Wang, and Jun Wang. 2025. “Constructing Double Heterojunctions on 1T/2H-MoS2@Co3S4 Electrocatalysts for Regulating Li2O2 Formation in Lithium-Oxygen Batteries”. Nano-Micro Letters 18 (September):51. https://doi.org/10.1007/s40820-025-01895-x.
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