Subject Area物理化学
Computational design of hydrogen storage materials
Deng WQ(邓伟侨)
Conference NameInternational Symposium on Theoretical and Computational Chemistry – 2010:High Performance Computing Simulations
Conference Date2010-12-05
Conference Place中国
Funding Organization中国科学院超级计算中心; 哈尔滨理工大学
AbstractWe 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).
Document Type会议论文
Corresponding AuthorDeng WQ(邓伟侨)
Recommended Citation
GB/T 7714
Deng WQ. Computational design of hydrogen storage materials[C],2010:19/2.
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