Reversible Hydrogen Storage by Planar Hypercoordinate Hydrogen Clusters

IF 3.4 3区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Computational Chemistry Pub Date : 2025-03-10 DOI:10.1002/jcc.70077

Kangkan Sarmah, Ankur K. Guha

引用次数: 0

Abstract

Lithium-decorated planar hypercoordinate hydrogen clusters have been investigated as hydrogen storage materials by density functional theory. The topological study shows the molecular interaction of the hydrogen with each cluster. The gravimetric densities were found to be 50.3 and 46.4 for the planar tetra-and pentacoordinate hydrogen clusters. Born-Oppenheimer molecular dynamics (BOMD) simulation study reveals the reversibility of the adsorbed hydrogens at different temperatures. Our study revealed that the Lithium-decorated planar hypercoordinate clusters are promising candidates for reversible hydrogen storage.

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来源期刊

Journal of Computational Chemistry 化学-化学综合

CiteScore

6.60

自引率

3.30%

发文量

247

审稿时长

1.7 months

期刊介绍： This distinguished journal publishes articles concerned with all aspects of computational chemistry: analytical, biological, inorganic, organic, physical, and materials. The Journal of Computational Chemistry presents original research, contemporary developments in theory and methodology, and state-of-the-art applications. Computational areas that are featured in the journal include ab initio and semiempirical quantum mechanics, density functional theory, molecular mechanics, molecular dynamics, statistical mechanics, cheminformatics, biomolecular structure prediction, molecular design, and bioinformatics.