Stabilizing Single-Atom Catalysts on Metastable Phases of Transition Metal Dichalcogenides

Lina Wang; Zhenhai Wen; Guangfu Luo

doi:10.1021/acs.jpclett.4c03144

Stabilizing Single-Atom Catalysts on Metastable Phases of Transition Metal Dichalcogenides

J Phys Chem Lett. 2025 Jan 21:969-974. doi: 10.1021/acs.jpclett.4c03144. Online ahead of print.

Authors

Lina Wang^{1

2

3}, Zhenhai Wen^{1

3}, Guangfu Luo^{4

5

6}

Affiliations

¹ State Key Laboratory of Structural Chemistry and Fujian Provincial Key Laboratory of Materials and Techniques toward Hydrogen Energy, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, China.
² Fujian Key Laboratory of Green Extraction and High-Value Utilization of New Energy Metals, Fuzhou University, Fuzhou, Fujian 350108, China.
³ Fujian Science & Technology Innovation Laboratory for Optoelectronic Information of China, Fuzhou, Fujian 350108, China.
⁴ Department of Materials Science and Engineering, Southern University of Science and Technology, Shenzhen 518055, China.
⁵ Guangdong Provincial Key Laboratory of Computational Science and Material Design, Southern University of Science and Technology, Shenzhen 518055, China.
⁶ Institute of Innovative Materials, Southern University of Science and Technology, Shenzhen 518055, China.

PMID: 39836929
DOI: 10.1021/acs.jpclett.4c03144

Abstract

Single-atom catalysts have attracted a significant amount of attention due to their exceptional atomic utilization and high efficiency in a range of catalytic reactions. However, these systems often face thermodynamic instability, leading to agglomeration under the operational conditions. In this study, we investigate the interactions of 12 types of catalytic atoms (Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Ir, Pt, Au, and Bi) on three crystalline phases (1T, 1T', and 2H) of six transition metal dichalcogenide layers (MoS₂, MoSe₂, MoTe₂, WS₂, WSe₂, and WTe₂) using first-principles calculations. We ultimately identify 82 stable single-atom systems that thermodynamically prevent the formation of metal clusters on these substrates. Notably, our findings reveal that the metastable 1T and 1T' phases significantly enhance the binding strength with single atoms and promote their thermodynamic stability. This research offers valuable insights into the design of stable single-atom systems and paves the way for the discovery of innovative catalysts.