标题:Semimetallic Si3C as a high capacity anode material for advanced lithium ion batteries
作者:Dong, Yanru; Wei, Wei; Lv, Xingshuai; Huang, Baibiao; Dai, Ying
作者机构:[Dong, Yanru; Wei, Wei; Lv, Xingshuai; Huang, Baibiao; Dai, Ying] Shandong Univ, Sch Phys, State Key Lab Crystal Mat, Jinan 250100, Peoples R China.
通讯作者:Wei, W;Dai, Y
通讯作者地址:[Wei, W; Dai, Y]Shandong Univ, Sch Phys, State Key Lab Crystal Mat, Jinan 250100, Peoples R China.
来源:APPLIED SURFACE SCIENCE
出版年:2019
卷:479
页码:519-524
DOI:10.1016/j.apsusc.2019.02.123
关键词:Lithium-ion batteries; Si/C composites; 2D Si3C; Theoretical specific; capacity
摘要:In combination of the merits of Si- and C-based anode materials for lithium-ion batteries (LIBs), we propose and evaluate the potential of novel Si3C as an anode material, which consists of light silicon and carbon atoms and is characterized by a Dirac cone. The adsorption energy for lithium atom is identified to be -2.58 eV, which is large enough to ensure a good lithium adsorption stability during the (de)lithiation process. Our results reveal that the energy barrier for Li diffusion on Si3C is only 0.46 eV, indicative of a fast charge/discharge rate. In addition, Si3C exhibits a semimetallic nature with a great advantage in electrical conductivity. Remarkably, the fully lithiated phase of Si3C is (Li6Si3C)(2), corresponding to a theoretical specific capacity of 1675 mAh/g, almost 4.5 times higher than that of commercial graphite (375 mAh/g). Besides, the low open-circuit voltage (OCV) of (Li6Si3C)(2) is determined to be 0.2 V. These intriguing superiorities endow the Si3C a promising anode material for LIBs.
收录类别:SCOPUS;SCIE
资源类型:期刊论文
原文链接:https://www.scopus.com/inward/record.uri?eid=2-s2.0-85061646023&doi=10.1016%2fj.apsusc.2019.02.123&partnerID=40&md5=468b15d20614f9f9f60918dc334e18bd
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