Alkali metal decorated carbon ring based molecular materials with boron and nitrogen substitution for hydrogen storage: A computational study

• Main Authors: Hsien-Wei Huang, 黃獻緯
• Other Authors: Hsin-Tsung Chen
• Format: Others
• Language: zh-TW
• Published: 2014
• Online Access: http://ndltd.ncl.edu.tw/handle/95575851289792733561

碩士 === 中原大學 === 化學研究所 === 102 === We report a computational study on hydrogen storage media consisting of alkali-metal (Li, Na, K, Li+, Na+, K+) atom and aromatic carbon ring based (benzene, coronene) molecular materials. We use two major and reliable computational method: B3LYP/6-311++g(2d,2p) &; MP2/6-311++g(2d,2p) to calculate our materials. Doping some boron or nitrogen atoms into carbon ring is our strategy to enhance the bonding ability between metal and carbon ring. Our calculations show that the systems with positive charge are better than neutral on hydrogen adsorption process because of its charge transfer. Finally, according to our calculations, the maximum hydrogen storage capacity can reach 11.85 wt %, it has already shoot the target of U.S. DoE. In the future, we hope the information will be useful for extending the study of graphene-based system for hydrogen storage.