Chemical engineering of adamantane by lithium functionalization: A first-principles density functional theory study

• Published in: arXiv.org
• Main Authors: Ranjbar, Ahmad, Khazaei, Mohammad, Natarajan Sathiyamoorthy Venkataramanan, Lee, Hoonkyung, Kawazoe, Yoshiyuki
• Format: Paper Journal Article
• Language: English
• Published: Ithaca Cornell University Library, arXiv.org 31.01.2011
• Subjects: Atomic properties; Charging; Chemical engineering; Density functional theory; Electric fields; Energy storage; First principles; Gravimetry; Hydrogen; Hydrogen atoms; Hydrogen storage; Lithium; Organic chemistry; Physics - Mesoscale and Nanoscale Physics; Storage capacity; Vibrational spectra; Weight
• ISSN: 2331-8422
• DOI: 10.48550/arxiv.1101.5882

Using first-principle density functional theory, we investigated the hydrogen storage capacity of Li functionalized adamantane. We showed that if one of the acidic hydrogen atoms of adamantane is replaced by Li/Li+, the resulting complex is activated and ready to adsorb hydrogen molecules at a high gravimetric weight percent of around ~ 7.0 %. Due to polarization of hydrogen molecules under the induced electric field generated by positively charged Li/Li+, they are adsorbed on ADM.Li/Li+ complexes with an average binding energy of ~ -0.15 eV/H2, desirable for hydrogen storage applications. We also examined the possibility of the replacement of a larger number of acidic hydrogen atoms of adamantane by Li/Li+ and the possibility of aggregations of formed complexes in experiments. The stabilities of the proposed structures were investigated by calculating vibrational spectra and doing MD simulations.