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Tuning the Properties of Graphdiyne by Introducing Electron-Withdrawing/Donating Groups |
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| Authors: | Chipeng Xie Xiuli Hu Dr Zhaoyong Guan Xiaodong Li Fuhua Zhao Yuwei Song Yuan Li Prof Xiaofang Li Prof Ning Wang Prof Changshui Huang |
| Institution: | 1. Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences, No. 189 Songling Road, Qingdao, 266101 China
Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing, 100049 China These authors contributed equally to this work.;2. School of Chemistry and Chemical Engineering, Shandong University, No. 27 Shanda Nanlu, Jinan, 250100 China;3. Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences, No. 189 Songling Road, Qingdao, 266101 China Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing, 100049 China;4. School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan, 411100 P.R. China;5. Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences, No. 189 Songling Road, Qingdao, 266101 China |
| Abstract: | The properties of graphdiyne (GDY), such as energy gap, morphology, and affinity to alkali metals, can be adjusted by including electron-withdrawing/donating groups. The push–pull electron ability and size differences of groups play a key role on the partial property adjusting of GDY derivatives MeGDY, HGDY, and CNGDY. Cyano groups (electron-withdrawing) and methyl groups (electron-donating) decrease the band gap and increase the conductivity of the GDY network. The cyano and methyl groups affects the aggregation of GDY, providing a higher number of micropores and specific surface area. These groups also endow the original GDY additional advantages: the stronger electronegativity of cyano groups increase the affinity of GDY frameworks to lithium atoms, and the larger atomic volume of methyl groups increases the interlayer distance and provides more storage space and diffusion tunnels. |
| Keywords: | alkali metals cyano groups graphdiyne lithium ion batteries methyl groups |