Citation: MA Li-Juan, WANG Jian-Feng, JIA Jian-feng, WU Hai-Shun. Hydrogen Storage Properties of B₁₂Sc₄ and B₁₂Ti₄ Clusters[J]. Acta Physico-Chimica Sinica, ;2012, 28(08): 1854-1860. doi: 10.3866/PKU.WHXB201205151 shu

Hydrogen Storage Properties of B₁₂Sc₄ and B₁₂Ti₄ Clusters

1.
School of Chemistry and Materials Science, Shanxi Normal University, Linfen 041004, Shanxi Province, P. R. China

Received Date: 15 January 2012
Available Online: 15 May 2012
Fund Project: 973计划前期研究专项课题(2010CB635110)与山西省自然科学基金(2010011012-2)资助项目 (2010CB635110)与山西省自然科学基金(2010011012-2)

The structures and hydrogen storage properties of two stable B₁₂Sc₄ and B₁₂Ti₄ clusters have been investigated using ab initio calculations. No metal atom clustering occurs in the clusters. The B₁₂Sc₄ hosts 12 H₂ to achieve 7.25% (mass fraction) hydrogen storage capacity with an average binding energy (ABE) of -10.4 kJ·mol^-1 per H₂, while the B₁₂Ti₄ can only host 8 H₂ (4.78%, mass fraction) with a higher ABE (-50.2 kJ·mol^-1 per H₂). High hydrogen pressure is needed for B₁₂Sc₄ to hold 12 H₂, even at 77 K. Electronic structure analysis indicates that the Kubas interaction in the B₁₂Ti₄-nH₂ complex is much stronger than that in the B₁₂Sc₄-nH₂ complex.
- Boron cluster,
- Metal doped,
- Hydrogen storage,
- Adsorption,
- Ab initio calculation
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沈阳化工大学材料科学与工程学院沈阳 110142

Hydrogen Storage Properties of B12Sc4 and B12Ti4 Clusters

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Hydrogen Storage Properties of B₁₂Sc₄ and B₁₂Ti₄ Clusters