Abstract: The firstprinciples calculations based on density functional theory (DFT) were conducted to explore the adsorption structures, electronic pro-perties, and diffusion behaviors of Na on pristine graphene (PG) and XC3 (X=B, N and P) doping graphene surfaces in detail. The computational results showed that the P-doping damaged the planar surface structure of PG due to the considerable elongation of P-C bond, while the impact of B- and N-doping on PG was slight, with imperceptible variations in B-C and N-C bond. Consequently, BC3 and NC3 could still maintain the plane structure of PG, and there was no difference between positive and negative sides. The electronic structure calculations presented that PG is a semi-metallic material, while BC3 and NC3 materials are p- and n-type semiconductors, respectively. The biggest difference lay in the metallic nature of PC3 material. However, all the XC3 (X=B, N and P) doping graphene materials exhibit metallic characte-ristics after Na adsorption. It was discovered from further calculations that PC3 and BC3 doping could enlarge adsorption energy, which contributed to the Na storage capacity of graphene. In addition, the study of diffusion mechanism of Na on the PG and XC3 (X=B, N and P) indicated that the P-doping material (PC3) possessed the lowest diffusion barrier of 0.081 5 eV. Therefore, PC3 material is beneficial to the transference and diffusion of Na, and it is a potential anode material for sodium-ion batteries.
杨绍斌, 单学颖, 李思南, 唐树伟, 沈丁, 孙闻. Na在XC3(X=B,N,P)掺杂石墨烯表面吸附与扩散行为的 第一性原理研究[J]. 材料导报, 2019, 33(10): 1640-1645.
YANG Shaobin, SHAN Xueying, LI Sinan, TANG Shuwei, SHEN Ding, SUN Wen. Insight into the Adsorption and Diffusion Behaviors of Na on XC3 (X=B, N and P) Doping Graphene Surfaces: a First Principle Study. Materials Reports, 2019, 33(10): 1640-1645.
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2019, Vol. 33 
