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利用密度泛函理论的方法研究了Mg原子修饰的封闭型六 硼烷B6H62-吸附氢的性能. Mg可以稳定地结合在B6H62-上, 它可以吸附六个氢分子. 电荷转移所导致的Mg周围电场的增强和体系更大的偶极矩使 得MgB6H62-比MgB6H6具有更好的储氢性能, 储氢密度达到11.1 wt%, 氢分子的平均结合能在0.23 eV/H2至0.34 eV/H2之间. 结果表明可以通过控制金属-有机物体系的电荷态来增强电场, 进而改善其储氢性能.
关键词:
6H62-团簇')" href="#">MgB6H62-团簇
密度泛函理论(DFT)
储氢性能
电荷态 相似文献
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Diffusion activation energy versus the favourable energy in two-order-parameter model:A molecular dynamics study of liquid Al 下载免费PDF全文
In the present work, we find that both diffusion activation energy Ea(D) and Ea(Sex) increase linearly with pressure and have the same slope (0.022±0.001 eV/GPa) for liquid Al. The temperature and pressure dependence of excess entropy is well fitted by the expression -Sex(T,P)/kB=a(P)+b(P)T+c(P)exp(Ef/kBT), which together with the small ratio of Ef/kBT leads to the relationship of excess entropy to temperature and pressure, i.e. Sex≈-cEf/T, where c is about 12 and Ef (=Δ E-PΔV) is the favourable energy. Therefore, there exists a simple relation between Ea(Sex) and Ef, i.e. Ea(Sex)≈cEf. 相似文献
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