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

Abstract: This paper presents a detailed study of the hydrogen adsorption properties of small silicon-lithium binary nanoclusters. The stabilities of H2 adsorbed binary clusters are assured by maximum hardness and minimum electrophilicity principle. Detail computational studies demonstrate that each Li in Si4Li, Si4Li2 and Si4Li3 binary clusters can adsorb a maximum of 5H2, 4H2 and 3H2 molecules 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-molecular fashion via physisorption. Hence, our study concludes that the studied silicon -lithium binary clusters can be considered as potential candidates for hydrogen storage systems.