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学科主题物理化学
Computational design of hydrogen storage materials
Deng WQ(邓伟侨)
会议名称International Symposium on Theoretical and Computational Chemistry – 2010:High Performance Computing Simulations
会议日期2010-12-05
2010-12-05
会议地点中国
页码19/2
部门归属十一室
主办者中国科学院超级计算中心; 哈尔滨理工大学
英文摘要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).
语种中文
文献类型会议论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/114364
专题中国科学院大连化学物理研究所
通讯作者Deng WQ(邓伟侨)
推荐引用方式
GB/T 7714
Deng WQ. Computational design of hydrogen storage materials[C],2010:19/2.
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