Metalloboranes from first-principles calculations: A candidate for high-density hydrogen storage

A. R. Akbarzadeh; D. Vrinceanu; C. J. Tymczak

Metalloboranes from first-principles calculations: A candidate for high-density hydrogen storage

Materials Science 2015-12-08 v1 Chemical Physics

Authors: A. R. Akbarzadeh , D. Vrinceanu , C. J. Tymczak

Abstract

Using first principles calculations, we show the high hydrogen storage capacity of a new class of compounds, metalloboranes. Metalloboranes are transition metal (TM) and borane compounds that obey a novel-bonding scheme. We have found that the transition metal atoms can bind up to 10 H2 molecules.

Keywords

metalloboranes first-principles calculation hydrogen storage transition metal borane high-density storage

Cite

@article{arxiv.1512.02128,
  title  = {Metalloboranes from first-principles calculations: A candidate for high-density hydrogen storage},
  author = {A. R. Akbarzadeh and D. Vrinceanu and C. J. Tymczak},
  journal= {arXiv preprint arXiv:1512.02128},
  year   = {2015}
}

Comments

7 pages, 5 tables, 6 figures

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