MXenes as Emerging 2D Materials for Hydrogen Generation: Advances and Future Prospects

Abstract

MXenes, a rapidly evolving group of two-dimensional (2D) materials exhibit unique properties including layered morphology, high electrical conductivity, large surface area, hydrophilicity, and chemically tunable surface terminations. Their capability to facilitate efficient charge transport and activate surface catalytic sites has made MXenes prominent materials for sustainable hydrogen (H2) evolution. In this review, we explore MXene-based heterostructures for their applications in electrocatalytic, photocatalytic, and photoelectrochemical H2 evolution emphasizing on the synergistic effects of composition, surface chemistry, and interfacial engineering on catalytic activity. We critically evaluate how diverse synthesis pathways control the morphological and electronic properties of MXenes. The significance of dimensional engineering in enhancing charge transport, active site accessibility, and catalytic efficiency is examined, along with emerging MXene architectures that extend beyond traditional 2D nanosheets. Special attention is given towards the integration of experimental progress and computational design, where density functional theory (DFT) and machine learning (ML) algorithms enable the predictive design principles, identify key activity descriptors, and accelerate the discovery of high-performance MXene-based HER catalysts. Finally, we outline the key challenges and propose strategic directions for advancing MXene-based materials in next-generation hydrogen technologies.