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Citation: LI Lan-Lan, CHENG Fang-Yi, TAO Zhan-Liang, CHEN Jun. Progress of First-principles Calculations on Hydrogen Storage Materials[J]. Chinese Journal of Applied Chemistry, ;2010, 27(9): 998-1003. doi: 10.3724/SP.J.1095.2010.90807 shu

Progress of First-principles Calculations on Hydrogen Storage Materials

Institute of New Energy Material Chemistry and Key Laboratory of Advanced Energy Materials Chemistry(Ministry of Education), Nankai University, Tianjin 300071

Received Date: 3 December 2009
Revised Date: 15 March 2010

First-principle calculations have become a valuable tool in the study and exploration of new energy hydrogen storage materials.In this paper,novel results and important progresses on the first-principle calculations of hydrogen storage materials are introduced.The application of first-principle calculations in hydrogen storage materials can be summarized as follows:1) studying the hydrogen storage properties of nano-structures,2) clarifying the role of dopants and defects in the hydrogen storage materials,3) elucidating the hydrogen storage mechanisms,4) determining the structure of hydrogen storage materials and predicting new materials.The perspective of using first-principle calculations is proposed for future material innovation in the field of hydrogen storage.
- new energy,
- hydrogen storage materials,
- first-principle calculations
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