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Local Structural Coherence and Interfacial Charge Transfer in Cu2S/MoS2 Heterostructure

Ankita Kumari1, S. Avery Vigil2, Konstantina G. Mason3, Saurabh Sivakumar4, Ahmed H. Biby5, Pranay Ninawe3, Charles B. Musgrave6,7,*, Ambarish R. Kulkarni4,†, Ivan A. Moreno-Hernandez2,‡ et al.

Jesús M. Velázquez1,3,4,§

  • *Contact author: charles.musgrave@utah.edu
  • †Contact author: arkulkarni@ucdavis.edu
  • ‡Contact author: ivan.moreno-hernandez@duke.edu
  • §Contact author: jevelazquez@ucdavis.edu
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PRX Energy 5, 023009 – Published 9 June, 2026

DOI: https://doi.org/10.1103/84s6-812t

Abstract

Precise control over electronic coupling at nanoscale interfaces is critical for designing materials with tunable charge-transfer behavior and catalytic function. Heterostructures with locally coherent interfaces provide a platform for interrogating interfacial charge redistribution in coupled material systems. Here, we report Cu2S/MoS2 heterostructures exhibiting nanoscale crystallographic alignment, which are synthesized through a rapid thermal transformation pathway. We employed electrochemical reduction reactions to probe interfacial charge transfer, revealing shifts in product distribution attributable to modified interfacial energetics, even in the absence of optimized catalytic performance. The observed formate Faradaic efficiency suggests that interfacial electronic modulation in the heterostructure shifts product selectivity towards formate, highlighting how interface-driven electronic modulation can direct reaction pathways and influence product selectivity. Optimizing catalyst loading, architecture, and reactor configuration will be critical for future improvement. Structural and compositional integrity were confirmed through powder x-ray diffraction, x-ray photoelectron spectroscopy, and high-resolution transmission electron microscopy. Electron transfer between Cu2S and MoS2 domains was further evaluated by electrochemical impedance spectroscopy, while selected-area electron diffraction revealed local crystallographic alignment consistent with a local epitaxial relationship at the Cu2S/MoS2 heterointerface. To illustrate the broader applicability of this approach, a ZnS/MoS2 heterostructure was also synthesized using the same microwave strategy, confirming the generalizability of interfacial engineering principles across metal sulfide-MoS2 systems. Collectively, these findings demonstrate that controlled local epitaxial alignment serves as an effective design principle for tuning interfacial energetics and catalytic reactivity in complex heterostructure materials.

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This article appears in the following collection:

PRX Energy collection on carbon capture, utilization, and storage

This PRX Energy Collection showcases the latest advances and ideas in carbon capture, utilization, and storage, including modeling, materials- and chemistry-based research, techno-economic analysis, and more. This collection amplifies advancements related to Sustainable Development Goals #7 and #13.

The guest editors for this Collection are Maria Escudero-Escribano of Catalan Institute of Nanoscience and Nanotechnology, Ewa Marek of University of Cambridge, and Jesús Velázquez of University of California-Davis.

Every article in this Collection was subjected to a rigorous peer review process, upholding the high standards applied to all papers. The PRX Energy editorial team managed the peer review and made all editorial decisions.

Popular Summary

Advances in carbon utilization and energy conversion increasingly depend on materials that efficiently control charge transfer across nanoscale interfaces. In this work, the authors developed a rapid microwave-assisted method to synthesize Cu2S/MoS2 heterostructures with locally aligned crystal interfaces that promote electronic communication between distinct materials. Advanced microscopy, spectroscopy, and electrochemical measurements revealed that local crystallographic coherence drives interfacial charge redistribution, thereby altering reaction pathways during carbon dioxide reduction and hydrogen evolution. By using electrochemical reactions as probes of interfacial electronic structure, the authors demonstrate that nanoscale interface design can influence catalytic behavior even without optimizing overall catalyst performance. They further extend this strategy to ZnS/MoS2 heterostructures, demonstrating the broader applicability of the synthetic approach. These findings establish local structural coherence and interfacial charge transfer as important design principles for engineering functional materials relevant to carbon utilization, energy conversion, and future catalytic technologies.

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PRX Energy 5, 023009– Published 9 June, 2026
  • Received 5 March 2026
  • Revised 24 April 2026
  • Accepted 12 May 2026
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