Theoretical Investigations of HEDM

Abstract

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Ultra-high reversible hydrogen storage capacity of the Li4B2cluster: a quantum chemical study

“…Therefore, our study provides an indication that the neutral Li 4 B 2 cluster may be a promising candidate for potential reversible H 2 adsorption materials. As many boron doped lithium alloys have been experimentally synthesized, 77–79 we feel that the proposed cluster will be a possible experimental target with superior H 2 storage ability.…”