Enhanced adsorption of carbonyl molecules on graphene via π-Li-π interaction: a first-principle study

作     者：Jianbin Wang Qing Zhao Guichang Wang Fujun Li Jun Chen 王建斌;赵庆;王贵昌;李福军;陈军

作者机构：Key Laboratory of Advanced Energy Materials Chemistry （Ministry of Education） College of Chemistry Nankai University Tianjin 300071 China Collaborative Innovation Center of Chemical Science and Engineering Nankai University Tianjin 300071 China 

基　　金：supported by the National Natural Science Foundation of China (21231005) Ministry of Education (B12015 and IRT13R30) the Fundamental Research Funds for the Central Universities 

出 版 物：《Science China Materials》 (中国科学（材料科学（英文版）)

年 卷 期：2017年第60卷第7期

页      码：674-680页

摘      要：Carbonyl compounds with elements of C, H, and O and reversible redox-active centers are promising elec- trode materials in rechargeable batteries owing to their high theoretical capacity, structure flexibility and resources abun- dance. However, the low conductivity and the dissolution of active molecules in organic electrolyte limit the practical ap- plication. Immobilizing the carbonyls on graphene provides a simple approach to address these two issues. However, most reported interaction between carbon-based substrates and carbonyl compounds is weak π-π interaction, which is not strong enough to prohibit the detachment of active ma- terials from carbon surface, and thus leading to undesirable cycling performance. Herein, we applied the first principle calculations to study the carbonyls-graphene interaction and found that the weak rc-a interaction can be rationally converted to the strong a-Li-~~ interaction via introducing the groups containing Li atoms. The introduced Li atoms can cooperatively bind with the two aromatic a components through the covalent Li-carbonyl compounds interaction and Li-graphene interaction. The concept of ~（-Li-Tr interaction provides a versatile method to suppress the dissolution of active materials and increase the electronic conductivity at the same time, which gains insight into the design of organic electrode materials for rechargeable batteries with high performance.

主 题 词：carbonyl compounds π-Li-π interaction graphene,density function theory (DFT) organic lithium battery 

学科分类：081704[081704] 07[理学] 070304[070304] 08[工学] 0817[工学-轻工类] 0805[工学-能源动力学] 0703[理学-化学类] 0702[理学-物理学类] 

核心收录：

D　O　I：10.1007/s40843.017.9047-0

馆 藏 号：203236853...