Stability and hydrogen storage properties of various metal-decorated benzene complexes

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• 作者：P. Li^a ; ^{liping@ss.buaa.edu.cn} ; ^{pingli_aiai@163.com} ; S.H. Deng^b ; G.H. Liu^a ; L. Zhang^a ; J. Huang^c ; J.Y. Yu^a
• 关键词：First-principles ; Hydrogen storage ; Stability ; Metal-benzene complexes
• 刊名：Journal of Power Sources
• 出版年：2012
• 期刊代码：58_03787753
• 类别：ce
• 出版时间：1 August, 2012
• 卷：211
• 期：Complete
• 页码：27-32
• 文件大小：483 K

摘要

Stability and hydrogen storage properties of various metal-decorated benzene complexes have been studied using a first-principles method. According to our results, most metals from the first to the third period of the periodic table can be strongly adsorbed on the benzene surfaces, except Be, Na, Mg, K, and Zn. Among the metals we studied Ca is the most promising adsorbate for hydrogen storage. Two Ca atoms prefer to be isolated on the benzene surfaces, one on each side, and each adsorbed Ca can adsorb up to four H₂ molecules, thus yielding a H₂ uptake of 9.2 wt%. The calculated binding energy is 0.45 eV/H₂, suitable for reversible hydrogen storage. The adsorbed Li and Sc can also adsorb a large number of H₂ molecules with suitable H₂ binding energies, but they are likely to dimerize on the benzene surfaces. Other metal adsorbates we studied are not suitable for hydrogen storage, because they will suffer from the large H₂ binding energy or the low hydrogen storage capacity.