01811nas a2200217   4500008004100000022001400041245011200055210006900167260000800236300001100244490000800255520103100263653002301294653003001317653002601347653001901373653003001392100002401422700002201446856012501468       2025                        eng d  a0301-010400aEvaluating the catalytic potential of Lithium-decorated graphene quantum dots for small molecule activation0 aEvaluating the catalytic potential of Lithiumdecorated graphene   cJUL  a1126820 v5953 a<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>
10aCatalytic activity10aDensity functional theory10agraphene quantum dots10aLithium adatom10asmall molecule activation1 aSamudre, Nikhil, S.1 aTiwari, Rukminesh  uhttps://library.ncl.res.in/content/evaluating-catalytic-potential-lithium-decorated-graphene-quantum-dots-small-molecule