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Lithium Decorated Borane Clusters (BnHnLi6, n=5-7) as Promising Materials for Hydrogen Storage: A Computational Study
[post]
2021
unpublished
In this study, we have investigated the hydrogen adsorption potential of lithium decorated borane clusters (BnHnLi6, n = 5–7) using density functional theory calculations. The principle of maximum hardness and minimum electrophilicity confirmed the stability of the hydrogen adsorbed complexes. The outcomes of the study reveals that, the hydrogen molecules are adsorbed in a quasi-molecular fashion via Niu-Rao-Jena type of interaction with average adsorption energy falling in the range of
doi:10.21203/rs.3.rs-671186/v1
fatcat:uepbxvfe55ectd3fyjkcz553se