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	Computational design of hydrogen storage materials
	Deng WQ(邓伟侨)
	2010-12-05
会议名称	international symposium on theoretical and computational chemistry – 2010:high performance computing simulations
会议日期	2010-12-05
会议地点	中国
页码	19/2
通讯作者	邓伟侨
中文摘要	we applied first principle calculation methods to investigate several novel hydrogen storage materials. by the incorporation of n atoms into naphthalene, we present a theoretical investigation to seek for improved organic hydrogen carriers with an explicit guideline, the release of h2 is found to be greatly favored thermodynamically and the corresponding cycloalkanes possess high hydrogen storage capacity this offers extensive candidates for practical applications of the promising hydrogen energy. by the incorporation of c atoms into (bn)12 fullerene, our theoretical investigation shows thant carbon doped boron nitride cages (bnc) can achieve a high hydrogen storage amount of 7.43 wt %, and dehydrogenation of the corresponding bnc hydrides (bnch) is thermodynamically favored for practical applications of hydrogen energy, making bnc competitive candidates for hydrogen storage materials. by doping li with conjugated microporous polymers (cmp), we present a theoretical investigation for a novel hydrogen storage material. these materials have an isosteric enthalpy of 5.8 wt % wan achieved at 77k under an ambient pressure of 0.1mpa (1bar).
会议主办者	中国科学院超级计算中心； 哈尔滨理工大学
学科主题	物理化学
语种	中文
内容类型	会议论文
源URL	[http://159.226.238.44/handle/321008/114364]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
推荐引用方式 GB/T 7714	Deng WQ. Computational design of hydrogen storage materials[C]. 见:international symposium on theoretical and computational chemistry – 2010:high performance computing simulations. 中国. 2010-12-05.

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