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Titolo:
First-principles study of the lithium interaction with polycyclic aromatichydrocarbons
Autore:
Ishikawa, S; Madjarova, G; Yamabe, T;
Indirizzi:
Tokai Univ, Fac Sci, Dept Chem, Hiratsuka, Kanagawa 2591292, Japan Tokai Univ Hiratsuka Kanagawa Japan 2591292 suka, Kanagawa 2591292, Japan Inst Fundamental Chem, Sakyo Ku, Kyoto 6068103, Japan Inst Fundamental Chem Kyoto Japan 6068103 Sakyo Ku, Kyoto 6068103, Japan Univ Sofia, Fac Chem, BU-1126 Sofia, Bulgaria Univ Sofia Sofia Bulgaria BU-1126 fia, Fac Chem, BU-1126 Sofia, Bulgaria
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY B
fascicolo: 48, volume: 105, anno: 2001,
pagine: 11986 - 11993
SICI:
1520-6106(200112)105:48<11986:FSOTLI>2.0.ZU;2-G
Fonte:
ISI
Lingua:
ENG
Soggetto:
SEMICONDUCTOR PAS MATERIALS; DISORDERED CARBON; AB-INITIO; INSERTION; INTERCALATION; MECHANISM; BATTERIES; GRAPHITE; ORBITALS; SPECTRA;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
33
Recensione:
Indirizzi per estratti:
Indirizzo: Ishikawa, S Tokai Univ, Fac Sci, Dept Chem, 1117 Kitakaname, Hiratsuka, Kanagawa 2591292, Japan Tokai Univ 1117 Kitakaname Hiratsuka Kanagawa Japan 2591292 an
Citazione:
S. Ishikawa et al., "First-principles study of the lithium interaction with polycyclic aromatichydrocarbons", J PHYS CH B, 105(48), 2001, pp. 11986-11993

Abstract

We have performed first-principles calculations in order to understand thebinding mechanism of Li atoms in disordered carbon materials that are usedfor negative electrodes of rechargeable lithium batteries. We used pyrene,anthracene, and phenanthrene molecules as parts of disordered carbon. We examined several binding sites for two Li atoms in these aromatics and foundthat they are bound with substantial negative binding energies. The most negative one was - 142.8 kJ/mol for Li-containing pyrenes, -211.0 kJ/mol foranthracenes, and -146.2 kJ/mol for phenanthrenes at the B3LYP/6-31G*//HF/6-31G* level of calculation. Li atoms are bound to interstitial (ring-over) and edge sites. In addition to these binding mechanisms, we found that Li atoms could be bound, forming a Li dimer in anthracene and phenanthrene. Their binding energies are -200.5 and -146.2 kJ/mol, respectively, being larger in magnitude than Li-2 dissociation energy. These aromatics lose their planarity when they accommodate Li atoms. We found that larger distortion brings more strong interaction between the aromatics and Li atoms. The amount of energy required for the distortion increases in the order the interstitial, edge, and Li-dimerized sites. The highest occupied molecular orbital energy, which is closely related to the electrode potential during discharge process, decreases in that order. This energy lowering may be related to the origin of the hysteresis observed during the charge/discharge cycles.

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Documento generato il 30/03/20 alle ore 10:16:09