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

This article presents a detailed study of the hydrogen adsorption capacities small silicon-lithium binary nanoclusters. The stabilities H2 adsorbed clusters are assured by maximum hardness and minimum electrophilicity principle. Detail computational studies demonstrate that each Li in Si4Li, Si4Li2, Si4Li3 can adsorb 5H2, 4H2, 3H2 molecules, respectively, leading to total gravimetric density 7.8 %, 11.3 12 %. energies molecules complexes observed be range 0.12 eV–0.17 eV, indicating occurs quasi-molecular fashion with an elongated HH bond length. Further, found occur via non-covalent interaction. optimum energy weak interaction indicate easily undergo desorption at ambient thermodynamic conditions. Hence, our concludes considered as promising candidates for storage materials.