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Formation energies of lithium intercalations in AlSb, GaSb and InSb |
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PhysChemComm,
Volume 6,
Issue 12,
2003,
Page 47-50
Hou Zhu-feng,
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摘要:
IntroductionIn recent years, a considerable interest in antimonides MSb (M = Al, Ga, In) has been found to develop due to their potential applications as anode materials in rechargeable lithium batteries.1–6The zinc blende-type structure compounds such as antimonides drive their properties from exhibiting enormous theoretical Li storage capacities and showing an increased long-term cycling stability, when compared with binary lithium–other metal alloys such as Li–Al, Li–Si and Li–Sn.7,8Lithium intercalation in MSb has been studied extensively with a variety of experimental and theoretical techniques. To our best knowledge, no unified picture of the intercalation process has emerged and a number of contradictory results have been reported. For example, in the topotactic reaction of Li/InSb (xLi + InSb ↔ LixInSb), the maximum electrochemical insertionxhad been reported to be 2.3However, another experimental study foundxto be 0.27.5Although the crystalline structure of AlSb and GaSb are identical to that of InSb, all with a zinc blende-type structure, both Li/AlSb and Li/GaSb cells provide significantly inferior capacities to the Li/InSb cell.2In the present study, results from the density-functional theory calculations on the Li intercalations in AlSb, GaSb and InSb are presented. The formation energies of Li intercalation, volume changes of the unit cell, changes in electronic structures and charge densities due to the lithium interactions are also presented. It is believed that the theoretical calculation could help us to understand the micro-mechanism of intercalation processes, save experimental expense and reveal some useful implications.
ISSN:1460-2733
DOI:10.1039/b304985j
出版商:RSC
年代:2003
数据来源: RSC
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