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This paper presents a detailed study of the hydrogen adsorption properties ofsmall silicon-lithium binary nanoclusters. The stabilities of H2 adsorbedbinary clusters are assured by maximum hardness and minimum electrophilicityprinciple. Detail computational studies demonstrate that each Li in Si4Li,Si4Li2 and Si4Li3 binary clusters can adsorb a maximum of 5H2, 4H2 and 3H2molecules respectively, resulting in a total gravimetric density of 7.8%, 11.3%and 12%. The adsorption energy is observed to be in the range of 0.12eV-0.17eV,indicating that the adsorption of H2 molecules occurs in a quasi-molecularfashion via physisorption. Hence, our study concludes that the studied silicon-lithium binary clusters can be considered as potential candidates for hydrogenstorage systems.

High capacity H2 adsorption over Si4Lin (n=1-3) binary clusters: A DFT study