Hydrogen storage of Li(4)&B(36) cluster

The Saturn-like charge-transfer complex Li(4)&B(36), which was recently predicted with extensive first-principles theory calculations, were studied as a candidate for hydrogen storage material in the present work. The bonding characters of Li-B, B-B and Li-H(2) bonds were revealed by the quantum...

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Detalles Bibliográficos
Autores principales: Du, Jiguang, Sun, Xiyuan, Zhang, Li, Zhang, Chuanyu, Jiang, Gang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2018
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5792484/
https://www.ncbi.nlm.nih.gov/pubmed/29386581
http://dx.doi.org/10.1038/s41598-018-20452-8
Descripción
Sumario:The Saturn-like charge-transfer complex Li(4)&B(36), which was recently predicted with extensive first-principles theory calculations, were studied as a candidate for hydrogen storage material in the present work. The bonding characters of Li-B, B-B and Li-H(2) bonds were revealed by the quantum theory of atoms in molecules (QTAIM). Each Li atom in Li(4)&B(36) cluster can bind six H(2) molecules at most, which results into the gravimetric density of 10.4%. The adsorption energies of H(2) molecules on Li(4)&B(36) cluster are predicted in the range of 0.08-0.14 eV at the wB97x level of theory.

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