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-10.5kJ·mol-1.B12Ti4最多只能吸附8个氢分子,储氢量为4.78%,但其平均每氢分子吸附能量可达-50.2kJ·mol-1.进一步计算表明,即使在77K,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.
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.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2012年第8期1854-1860,共7页
Acta Physico-Chimica Sinica
基金
supported by the National Basic Research 973 Pre-research Program of China (2010CB635110)
Natural Science Foundation of Shanxi Province,China (2010011012-2)~~
关键词
硼团簇:金属掺杂:储氢:吸附:从头算
Boron cluster
Metal doping
Hydrogen storage
Adsorption
Ab initio calculation
