Hydrogen Adsorption on Ti Decorating Benzene Grafted Tetrahydrido-silsequioxanes

来源 :结构化学 | 被引量 : 0次 | 上传用户：Luke_ibox

【摘要】

：

A novel type of Ti decorating benzene grafted tetrahydrido-silsequioxane struc-tures was designed and investigated using density functional theory(DFT).The hydr

【作者】

：

LI Xiao-Dong ZHANG Hong TANG Y

【机构】

：

CollegeofPhysicalScienceandTechnology,ResearchCenterofLaserFusion

【出处】

：

结构化学

【发表日期】

：

2012年4期

【关键词】

：

氢吸附钛原子装饰嫁接密度泛函理论动力学稳定性相互作用机制苯 tetrahydrido-silsequioxane density function

【基金项目】

：

Supported by the National Natural Science Foundation of China （NSFC Grant No.11074176 and NSAF Grant No.10976019）, Doctoral Program of Higher Education of China （No.20100181110080）

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A novel type of Ti decorating benzene grafted tetrahydrido-silsequioxane struc-tures was designed and investigated using density functional theory(DFT).The hydrogen adsorption properties of this new material were investigated at the same level of theory.T

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Hydrogen Adsorption on Ti Decorating Benzene Grafted Tetrahydrido-silsequioxanes

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