Metal-Decorated C8 Quantum Dots as Lightweight Hydrogen Storage Materials: A Comprehensive DFT Study

Lightweight, efficient, and reversible hydrogen storage materials are critical for the advancement of hydrogen-based energy technologies. In this work, we present a comprehensive density functional theory (DFT) investigation of hydrogen storage in pristine and metal-decorated C8 carbon quantum dots (CQDs), representing ultrasmall, highly curved nanomaterials at the molecular–nanoscale interface. Lithium, magnesium, and titanium were investigated as representative decorating metals to tailor hydrogen adsorption strength and reversibility. The pristine C8 quantum dot is structurally stable but exhibits negligible hydrogen affinity (−0.062 eV per H2), rendering it unsuitable for practical storage applications. In…

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  Qassim University