2018/01/25 by Nataša Diklić, Ana S. Dobrota, Diklić, Nataša P. +9
Engineering · Materials Science · #Advancements in Battery Materials #FOS: Physical sciences #Graphene research and applications #Materials Science (cond-mat.mtrl-sci) #Semiconductor materials and devices
paper · pdf · doi:10.48550/arxiv.1801.08389
openalex publication_date 2018/01/25 · openalex created_date 2022/10/02 · openalex updated_date 2026/07/28
Due to its unique physical and chemical properties, graphene is being\nconsidered as a promising material for energy conversion and storage\napplications. Introduction of functional groups and dopants on/in graphene is a\nuseful strategy for tuning its properties. In order to fully exploit its\npotential, atomic-level understanding of its interaction with species of\nimportance for such applications is required. We present a DFT study of the\ninteraction of sodium atoms with epoxy-graphene and analyze how this\ninteraction is affected upon doping with boron and nitrogen. We demonstrate how\nthe dopants, combined with oxygen-containing groups alter the reactivity of\ngraphene towards Na. Dopants act as attractors of epoxy groups, enhancing the\nsodium adsorption on doped oxygen-functionalized graphene when compared to the\ncase of non-doped epoxy-graphene. Furthermore, by considering thermodynamics of\nthe Na interaction with doped epoxy-graphene it has been concluded that such\nmaterials are good candidates for Na storage applications. Therefore, we\nsuggest that controlled oxidation of doped carbon materials could lead to the\ndevelopment of advanced anode materials for rechargeable Na-ion batteries.\n