Open Access. Powered by Scholars. Published by Universities.®
Articles 1 - 1 of 1
Full-Text Articles in Physics
Sc-Phthalocyanine Sheet: Promising Material For Hydrogen Storage, Kun Lü, Jian Zhou, Le Zhou, Qian Wang, Qiang Sun, Puru Jena
Sc-Phthalocyanine Sheet: Promising Material For Hydrogen Storage, Kun Lü, Jian Zhou, Le Zhou, Qian Wang, Qiang Sun, Puru Jena
Physics Publications
It has been a long-standing dream to have high surface area materials with isolated and exposed transition-metal ions for hydrogen storage. The flexible synthesis procedure proposed recently by M. Abel, et al. [J. Am. Chem. Soc. 133, 1203 (2011)] and A. Sperl et al. [J. Am. Chem. Soc. 133, 11007 (2011)] provides a different pathway to achieve this goal. Using first-principles theory and grand canonical Monte Carlo simulation, we carry out a systematic study of 3d transition metals (Sc to Zn)-phthalocyanine porous sheets and find that Sc-phthalocyanine can store 4.6 wt. % hydrogen at 298 K and 100 …