Two-Dimensional Diamond-Like C₄X₂ (X = B or N) for Hydrogen Evolution Reaction Catalyst

Graphene is the most important two-dimensional (2D) material, characterized by a zero-gap semimetal structure composed of honeycomb carbon with sp² hybridization. As graphene represents the foundational unit for various other nanomaterials such as fullerenes, nanotubes, graphite, and single-layer diamond (2D diamond), its properties can significantly alter through doping and functionalization with diverse types of atoms and by integrating with other different 2D systems [1, 2]. Recent advancements in synthesizing and characterizing 2D materials have brought substantial attention to 2D diamonds, showcasing promising applications across various fields, including batteries, quantum computing, nano-optics, and nanoelectronics. In this vein, we investigated the structural, thermodynamic, dynamic, elastic, and electronic properties of diamond-like C₄X₂ (X = B or N) systems [2]. Our findings reveal that the C₄X₂ systems exhibit stiffness akin to that of diamond. Moreover, while C₄N₂ nanosheets demonstrate wider indirect bandgaps, C₄B₂ systems exhibit narrower direct bandgaps when compared to pristine 2D diamonds. Notably, our current results underscore the potential of these systems as efficient catalysts for the hydrogen evolution reaction.<br/><b>Acknowledgments:</b><br/>This research was supported by Brazilian agencies CAPES, FAPESP, and CNPq - INCT (National Institute of Science and Technology on Materials Informatics).<br/><b>References:</b><br/>[1] Ipaves, B., Justo, J. F., and Assali, L. V. C., J. Phys. Chem. C <b>123</b>, 23195 (2019).<br/>[2] Ipaves, B., Justo, J. F., Sanyal, B., and Assali, L. V. C., ACS Appl. Electron. Mater., 6(1), 386-393 (2024).