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arXiv · 2503.23902

Hydrogen Storage Potential of Chromium-Functionalized Graphene: A First-Principles Investigation

Pratyasha Tripathy·Hetvi Jadav·Himanshu Pandey
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Abstract

Sorbent materials, such as graphene-based systems coated with Cr, are being investigated as potential hydrogen storage materials. Graphene, a 2D material with a high surface-to-volume ratio, has been employed. A comparison is conducted between graphene systems with single vacancy defects and those without defects, using Cr adsorption. To verify the effectiveness of hydrogen storage, ab initio calculations are carried out both with and without Van der Waals interactions. The system's binding energy is calculated to assess efficiency. According to the Department of Energy in the United States, the ideal range for binding energy for reversible hydrogen storage is between 0.2 and 0.6 eV. To anticipate the stability of the efficient materials at room temperature, this work exploits the molecular dynamics computations to depict their thermal stability spectrum.

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Pratyasha Tripathy, Hetvi Jadav, Himanshu Pandey. 2025-03-31. Hydrogen Storage Potential of Chromium-Functionalized Graphene: A First-Principles Investigation. https://arxiv.org/abs/2503.23902

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