@article {49058,
	title = {Quasi-molecular hydrogen storage capacity of graphene quantum dots: A dispersion corrected DFT study},
	journal = {Journal of Energy Storage},
	volume = {84},
	year = {2024},
	month = {APR },
	type = {Article},
	abstract = {<p>
	Efficient storage of hydrogen, green fuel with the highest energy density, remains a pressing challenge. Among the several materials investigated for their potential hydrogen storage, 2D materials, like graphene, have advantages such as mechanical strength and large surface area but fail to store hydrogen reversibly. In this context, the present computational experiment demonstrates the potential of Graphene Quantum Dots (GQDs) with 24, 40 and 42 carbon atoms for their hydrogen storage capacity in quasi-molecular mode. Factors such as edge terminations, heteroatom doping, and anchoring of metal atoms are evaluated as a function of their storage capacity. The study clearly demonstrates an enhanced storage capacity of quantum dots, particularly, when a single Ti adatom is anchored on a 24 carbon atom GQD with a storage weight \% of 2.24 \% w/w. The storage weight \% is further noted to increase as a function of the number of Ti atoms anchored on the GQD with the highest hydrogen storage weight \% of 6.1 \% w/w. Importantly, the adsorption of hydrogen molecule on the Ti atom is through a quasi-molecular mode and is driven by Kubas interaction. This type of interactions makes GQDs as viable storage materials at room temperature. Secondly, the work demonstrates that GQDs offer higher storage capacities of hydrogen molecules as compared to their 2D counterparts viz., graphene sheets, making them attractive candidates to be explored experimentally.</p>
},
	keywords = {Density functional theory, graphene quantum dots, Hydrogen storage, Kubas interaction, Quasi -molecular adsorption, Ti adatom},
	issn = {2352-152X},
	doi = {10.1016/j.est.2024.110833},
	author = {Khadilkar, Pranav and Samudre, Nikhil S. and Krishnamurty, Sailaja}
}
@article {49494,
	title = {Evaluating the catalytic potential of Lithium-decorated graphene quantum dots for small molecule activation},
	journal = {Chemical Physics},
	volume = {595},
	year = {2025},
	month = {JUL},
	pages = {112682},
	type = {Article},
	abstract = {<p>
	The search for effective catalysts in small molecule activation has intensified as industries seek efficient and costeffective solutions. Lithium (Li), known for its unique electronic properties, is of significant interest as a catalyst. However, its specific catalytic potential when anchored on graphene quantum dots (GQDs) has not been fully explored. This study investigates the catalytic potential of lithium (Li) adatoms on GQDs with various edge conformations (zigzag and armchair) and sizes (24 and 42 atoms). Using density functional theory (DFT), we examine the interactions of Li-decorated GQDs with small molecules such as H2, N2, CO, O2, and CO2. Our findings reveal that Li-GQD complexes exhibit optimal catalytic activity for all these molecules, based on binding energy, charge distribution, and bond length changes. The smallest GQD, coronene (24 carbon atoms), shows the most promising catalytic activity, providing experimental leads for synthesizing and testing efficient Li-anchored catalysts.</p>
},
	keywords = {Catalytic activity, Density functional theory, graphene quantum dots, Lithium adatom, small molecule activation},
	issn = {0301-0104},
	doi = {10.1016/j.chemphys.2025.112682},
	author = {Samudre, Nikhil S. and Tiwari, Rukminesh}
}
