Sodium storage via single epoxy group on graphene - The role of surface doping

被引:17
作者
Diklic, Natasa P. [1 ]
Dobrota, Ana S. [1 ]
Pasti, Igor A. [1 ,2 ]
Mentus, Slavko, V [1 ,3 ]
Johansson, Borje [2 ,4 ]
Skorodumova, Natalia, V [2 ,4 ]
机构
[1] Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia
[2] Royal Inst Technol, Sch Ind Engn & Management, Dept Mat Sci & Engn, KTH, Brinellvagen 23, S-10044 Stockholm, Sweden
[3] Serbian Acad Arts & Sci, Knez Mihajlova 35, Belgrade 11000, Serbia
[4] Uppsala Univ, Dept Phys & Astron, Box 516, S-75120 Uppsala, Sweden
基金
瑞典研究理事会;
关键词
Graphene; Graphene doping; Graphene oxidation; Sodium storage; Battery; PROMISING ANODE; DOPED GRAPHENE; ION BATTERIES; DFT; NA; ADSORPTION;
D O I
10.1016/j.electacta.2018.11.108
中图分类号
O646 [电化学、电解、磁化学];
学科分类号
081704 ;
摘要
Due to its unique physical and chemical properties, graphene is being considered as a promising material for energy conversion and storage applications. Introduction of functional groups and dopants on/in graphene is a useful strategy for tuning its properties. In order to fully exploit its potential, atomic-level understanding of its interaction with species of importance for such applications is required. We present a DFT study of the interaction of sodium atoms with epoxy-graphene and analyze how this interaction is affected upon doping with boron and nitrogen. We demonstrate how the dopants, combined with oxygen-containing groups alter the reactivity of graphene towards Na. Dopants act as attractors of epoxy groups, enhancing the sodium adsorption on doped oxygen-functionalized graphene when compared to the case of non-doped epoxy-graphene. Furthermore, by considering thermodynamics of the Na interaction with doped epoxy-graphene it has been concluded that such materials are good candidates for Na storage applications. Therefore, we suggest that controlled oxidation of doped carbon materials could lead to the development of advanced anode materials for rechargeable Na-ion batteries. (C) 2018 Elsevier Ltd. All rights reserved.
引用
收藏
页码:523 / 528
页数:6
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