Electric Fields Unlock Reversible Dual-Atom Catalysis on MoS₂: A Leap for Smart Energy Materials

Reversible Dual Atom Catalysts on MoS2

Published: June 2025
Original article: Phys.org – Full Article

A pioneering study from the National University of Singapore has unveiled a revolutionary method to reversibly configure single- and dual-atom catalysts on a two-dimensional molybdenum disulfide (MoS₂) substrate. Published in Nature Nanotechnology, this research could open new horizons in catalytic design for green energy applications, including fuel cells, hydrogen production, and carbon conversion technologies.

The Problem with Single-Atom Catalysts

Single-atom catalysts (SACs) offer exceptional catalytic activity, high atom efficiency, and tunable selectivity. However, a major limitation is their instability at high loading densities. When too many SACs are loaded onto a surface, they tend to migrate and form clusters—degrading catalytic performance and defeating the purpose of atomic dispersion.

Moreover, traditional substrates often limit the density of SACs, and do not support dynamic transformation into dual-atom configurations, which could further enhance catalytic efficiency through synergistic effects between two metal atoms.

MoS₂: A Smart Substrate for Atomic Precision

The researchers turned to a special metallic phase of molybdenum disulfide—1T'-MoS₂—known for its conductivity and chemical tunability. Using electrochemical desulfurization, they selectively removed sulfur atoms from the MoS₂ lattice, generating a high density of atomic vacancies that serve as anchor points for foreign metal atoms such as copper (Cu) and platinum (Pt).

This technique not only enabled the high-density loading of SACs without clustering, but also created the conditions for forming dual-atom catalysts (DACs), specifically heteronuclear pairs like Cu-Pt.

Reversible Bonding: A Smart Catalyst on Demand

The breakthrough lies in the reversible configuration of SACs into DACs and vice versa, simply by applying an electric field. Under bias, the system enables dynamic bonding and unbonding of neighboring metal atoms, regulated by the protonation and deprotonation of nearby sulfur atoms.

This reversible transformation was confirmed through operando X-ray absorption spectroscopy at the Australian Synchrotron and high-resolution scanning transmission electron microscopy (STEM). The ability to toggle catalytic states electrically represents a powerful tool for smart, adaptive catalytic systems.

Why Dual-Atom Catalysts Matter

Dual-atom catalysts (DACs) have emerged as the next step in single-atom catalysis. These configurations harness the synergistic effect between two distinct atoms, dramatically enhancing reaction pathways such as hydrogenation, CO₂ reduction, and ammonia synthesis. The challenge, until now, has been controlling their formation dynamically and reversibly—which this new study has achieved.

Implications for Energy and Sustainability

By integrating this smart catalyst design with electrochemical control, researchers could one day build fuel cells or electrolyzers that adapt in real-time to operating conditions, adjusting their catalytic behavior as needed for efficiency or selectivity.

Moreover, the modular nature of this approach—mixing different single atoms into programmable DACs—offers a rich playground for discovering new reaction mechanisms, optimizing electronic interactions, and tuning surface chemistry at atomic resolution.

Future Outlook

Senior author Prof. Kian Ping Loh noted that the team plans to explore more atomic combinations and extend this approach to other 2D materials beyond MoS₂. The long-term goal is to build field-programmable catalysts—where electronic signals dictate reaction pathways, giving rise to a new paradigm in catalysis driven by electronics and AI.

Conclusion

This work signifies a major leap toward intelligent material systems. It combines electrochemical engineering, atomic precision, and dynamic functionality to usher in a new era of tunable nanocatalysts. The MoS₂ platform, paired with electric bias, could soon serve as the foundation for next-generation energy systems where catalysts no longer operate in static states, but respond and evolve with demand.

Original publication: Wu, J. et al. Electric bias-induced reversible configuration of single and heteronuclear dual-atom catalysts on 1T'-MoS₂, Nature Nanotechnology (2025). DOI: 10.1038/s41565-025-01934-z

Keywords: MoS₂, Single-Atom Catalysts, Dual-Atom Catalysts, Reversible Catalysis, 1T'-MoS2, Electrochemical Desulfurization, Copper-Platinum Catalysts, Dynamic Catalysis, Field-Controlled Catalysis, Energy Conversion Materials

Follow more developments in adaptive materials and quantum-level design at Quantum Server Networks.

#Catalysis #MaterialsScience #MoS2 #SAC #DAC #Electrochemistry #SingleAtomCatalysts #DualAtomCatalysts #EnergyMaterials #Nanotechnology #QuantumServerNetworks

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