笼形硅氧烷储氢性能研究

Computational study of hydrogen storage properties in polyhedral silsesquioxane complexes

利用密度泛函理论,通过对笼形硅氧烷—有机金属复合物材料的储氢性能研究,发现这种复合材料在吸附氢分子前后几何结构基本保持不变,有很好的结构稳定性.通过电子结构计算发现,有机金属复合物在嫁接到硅氧烷分子上前后所能吸附的最大氢分子数目保持不变,都受到相同的18电子规则约束,即TiCmHm-1H3Si4O6(m=5,6)最多都只能吸附4个氢分子.这一发现对在有机金属复合物储氢中经常出现的金属团簇问题的解决有一定的指导意义,同时这种材料可以作为一种新型的储氢材料.

Using density functional theory,this paper investigates the adsorption of hydrogen on a novel structure of Ti containing organometallic complexes grafted on polyhedral silsesquioxane.The complexes have good structural stability,and their geometries are essentially unchanged before and after the adsorption of hydrogen molecule.Through electronic structure calculation,it is found that the maximum number of hydrogen molecules adsorbed to ganometallic complex before and after grafting to the polyhedral silsesquioxane molecules remains the same.The maximum number of hydrogen molecules adsorbed is still determined by 18 electron rule,that is to say all 4 hydrogen molecules for TiC5H4H3Si4O6 and TiC6H5H3Si4O6.These findings have some guidance to solve the problem of transition metal clustering and these materials may be used as a new type of hydrogen storage material.