MXene-Based Plasmonic Heterostructures for Photocatalytic Water Splitting: A Mini Review

Abstract

Photocatalytic water splitting is a promising approach for sustainable hydrogen production using solar energy; however, this process is limited due to rapid charge recombination and sluggish oxygen evolution reaction (OER) kinetics. Conventional catalysts such as IrO? and RuO? show excellent activity but are expensive and scarce. In this review article, the focus is mainly on Ti?C?T? MXene-based plasmonic heterostructures integrated with carbon–nitrogen semiconductors (e.g., g-C?N? and C?N) to enhance photocatalytic performance. The localized surface plasmon resonance (LSPR) of MXenesimprove light absorption according to previous studies, promote hot carrier generation, and facilitate charge separation. Every material is made up of the special periodic arrangement of atoms in definite directions or paths. Therefore, stabilities and inherent properties of materials depend on the atomic arrangements. Hence, we have briefly discussed the computational techniques can be used for such study. This study aims to investigate electronic structure, optical properties, and catalytic activity. The work will identify key descriptors such as adsorption free energies, band alignment, and plasmonic response, ultimately providing design guidelines for efficient, low-cost photocatalysts.

Introduction

Photocatalytic water splitting is a key clean energy strategy for hydrogen production, but its efficiency is limited by poor light utilization, rapid electron–hole recombination, and sluggish oxygen evolution kinetics. Although noble metal catalysts like IrO? and RuO? are highly effective, their high cost restricts large-scale use, motivating the search for cheaper and more efficient alternatives.

MXenes (especially Ti?C?T?) combined with carbon–nitrogen semiconductors (e.g., g-C?N?) have emerged as promising photocatalytic heterostructures. MXenes provide high conductivity, strong light absorption, and tunable surface chemistry, while semiconductors contribute visible-light activity and stability. Their combination enhances photocatalysis through hot electron generation, improved charge separation, near-field light enhancement, and extended spectral absorption.

Photocatalytic water splitting involves light absorption, generation and separation of charge carriers, and surface redox reactions producing H? and O?. For effective performance, photocatalysts must have an optimal band gap (≈1.6–3.0 eV) and proper band alignment relative to water redox potentials.

The proposed research uses computational methods (DFT, TDDFT, and VASP-based simulations) to design and analyze MXene–semiconductor heterostructures, study their electronic structure, optical properties, and charge transfer behavior.

Expected outcomes suggest that MXene-based plasmonic heterostructures can significantly enhance solar absorption and reduce charge recombination, improving hydrogen production efficiency. However, key challenges include MXene oxidation instability, band alignment mismatch, and interfacial degradation, which may be addressed through surface engineering, material screening, and interface optimization.

Conclusion

This review mainly focussed on the comprehensive computational framework for the various design of MXene-based plasmonic heterostructures to enhance photocatalytic water splitting performance. By incorporating the advanced electronic structure calculations with detailed plasmonic analysis, the work systematically addresses key challenges such as charge separation, light absorption, and interfacial charge transfer mechanism. Here such study is based on the understanding the role of MXenes (e.g., Ti3C2Tx) as both conductive platforms and plasmonic booster when coupled with appropriate semiconductor materials. Such framework not only enables the prediction of accurate band alignment and interface stability but also provides chemical insights into plasmon-induced hot carrier generation and transfer mechanisms. These findings show clear structure-property relationships that can focus light on the targeted design of efficient and stable photocatalytic systems. Overall, this work offers both fundamental understanding and practical design principles for next-generation photocatalysts. The proposed approach is expected to accelerate the development of high-performance, durable materials for solar-driven hydrogen production, thereby contributing meaningfully to the advancement of sustainable and clean energy technologies.

References

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Copyright

Copyright © 2026 Priyanka Garg, Shilpi Shrivastava, Richa Sahu. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.