# Hydrogen Storage by Polylithiated Molecules and Nanostructures

Source: [Hydrogen Storage by Polylithiated Molecules and Nanostructures](<https://www.sota2.com/research/paper/68fa23862c2a376019398ea1>)

Collection index: [llms.txt](<https://www.sota2.com/research/llms.txt>)

Data updated: 2025-10-28T13:52:33.271Z

Authors: S\\"uleyman Er, Gilles A. de Wijs, Geert Brocks

Published: 2009-02-13T17:08:53.000Z

## Abstract

We study polylithiated molecules as building blocks for hydrogen storage materials, using first-principles calculations. $\\clifour$ and $\\olitwo$ bind 12 and 10 hydrogen molecules, respectively, with an average binding energy of 0.10 and 0.13 eV, leading to gravimetric densities of 37.8 and 40.3 weight % H. Bonding between Li and C or O is strongly polar and $\\hyd$ molecules attach to the partially charged Li atoms without dissociating, which is favorable for (de)hydrogenation kinetics. CLi$\_n$ and OLi$\_m$ molecules can be chemically bonded to graphene sheets to hinder the aggregation of such molecules. In particular B or Be doped graphene strongly bind the molecules without seriously affecting the hydrogen binding energy. It still leads to a hydrogen storage capacity in the range 5-8.5 wt % H.

## Recorded benchmark results

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## Original sources and implementation

[Original paper](<https://arxiv.org/abs/0902.2339>)

[PDF](<https://arxiv.org/pdf/0902.2339.pdf>)