Na在XC<sub>3</sub>(X=B,N,P)掺杂石墨烯表面吸附与扩散行为的<br/>第一性原理研究

doi:10.11896/cldb.18050087

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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.

Key words： doping graphene sodium adsorption conductivity diffusion

Published: 16 May 2019

CLC number:

O641

Fund:This work was financially supported by the National Natural Science Foundation of China (51274119, 21503039).

About author:: Shaobin Yang received his Ph.D. degree in chemical process from the Dalian University of Technology in 2000. He is currently a professorand doctoral supervisor of the Liaoning Technical University (LTU). What's more, he is the dean of the Faculty of Materials Science and Engineering in LTU, the executive director of the Coal Chemical Industry Committee of the Liaoning Chemical Industry Society, and the director of the Fuxin Environmental Science and Engineering Society. He is mainly engaged in the research and teaching of materials and chemistry, and his research interests focus on the fields of new energy materials, carbon functional materials and coal chemical industry. He has presided over more than 10 projects including the National Natural Science Foundation of China, the Doctoral Fund of the Ministry of Education, and provincial- or ministerial-le-vel research fund projects. In addition, he has published more than 80 journal papers, in which more than 20 of them were papers searched by SCI and EI and more than 10 invention patents were authorized.

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Cite this article:

YANG Shaobin,SHAN Xueying,LI Sinan, et al. Insight into the Adsorption and Diffusion Behaviors of Na on XC₃ (X=B, N and P) Doping Graphene Surfaces: a First Principle Study[J]. Materials Reports, 2019, 33(10): 1640-1645.

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http://www.mater-rep.com/EN/10.11896/cldb.18050087 OR http://www.mater-rep.com/EN/Y2019/V33/I10/1640

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