B12Sc4和B12Ti4团簇的储氢性质

引用本文: 马丽娟, 王剑锋, 贾建峰, 武海顺. B₁₂Sc₄和B₁₂Ti₄团簇的储氢性质[J]. 物理化学学报, 2012, 28(08): 1854-1860. doi: 10.3866/PKU.WHXB201205151 shu

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

B₁₂Sc₄和B₁₂Ti₄团簇的储氢性质

基金项目:
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)

摘要:

提出了两个稳定的团簇B₁₂Sc₄和B₁₂Ti₄, 基于理论计算, 研究了它们的结构与储氢性质. 结果发现, 在这两个稳定的团簇中, 过渡金属原子不会聚合在一起而影响它们对氢气的吸附. B₁₂Sc₄最多可以吸附12个氢分子, 达到7.25% (质量分数)的储氢量. 它的平均每氢分子吸附能量为10.5 kJ·mol^-1. B₁₂Ti₄最多只能吸附8个氢分子, 储氢量为4.78%. 但平均每氢分子吸附能量可达50.2 kJ·mol^-1. 进一步计算表明, 即使在77 K,也需要很高的氢气压力才能使12个氢分子都吸附到B₁₂Sc₄上. 电子结构分析表明, B₁₂Ti₄-nH₂吸附结构中的Kubas作用要大于相应B₁₂Sc₄-nH₂结构中的Kubas作用.

关键词:

硼团簇
/ 金属掺杂
/ 储氢
/ 吸附
/ 从头算

English

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: 10 July 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

Abstract:

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.

Key words:

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1.
沈阳化工大学材料科学与工程学院沈阳 110142

B₁₂Sc₄和B₁₂Ti₄团簇的储氢性质

English

Hydrogen Storage Properties of B₁₂Sc₄ and B₁₂Ti₄ Clusters

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