Graphene-like Carbon-Nitride Monolayer: A Potential Anode Material for Na- and K-Ion Batteries
Graphene-like Carbon-Nitride Monolayer: A Potential Anode Material for Na- and K-Ion Batteries
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DOI：
10.1021/acs.jpcc.7b09433
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发表时间：
2018-02-08
影响因子：
3.7
通讯作者：
Pathak, Biswarup
中科院分区：
文献类型：
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作者：
Bhauriyal, Preeti;Mahata, Arup;Pathak, Biswarup
目前，开发低成本、高储能密度和高倍率容量的非锂二次电池电极材料成为可再生能源领域的研究热点。在本研究中，我们通过第一性原理计算预测了C3N单分子膜是一种潜在的钠离子和钾离子电池电极材料。计算得到Na的扩散势垒为0.03 eV，K的扩散势垒为0.07 eV，这可能导致C3N单层表面的快速扩散，这意味着电池具有很高的迁移率和循环稳定性。通过引入平均电压为0.13V(Na2C3N)和0.26V(K2C3N)的多层吸附，C3N单层膜的储能容量有望达到1072mAh/g，这比以往研究的负极材料更有前途。所有这些结果确保了C3N单分子膜可以作为优秀的Na-和K-离子电池负极材料。
Presently, great attention is being directed toward the development of promising electrode materials for non-lithium rechargeable batteries which have the advantages of low cost, high energy storage density, and high rate capacity for substantial renewable energy applications. In this study, we have predicted that the C3N monolayer is a potential electrode material for Na- and K-ion batteries by first-principle calculations. The diffusion barriers are calculated to be as small as 0.03 eV for Na and 0.07 eV for K, which could lead to a very fast diffusion on the C3N monolayer surface, implying high mobility and cycle stability for batteries. The C3N monolayer is predicted to allow a high storage capacity of 1072 mAh/g by the inclusion of multilayer adsorption with an average voltage of 0.13 V for Na2C3N and 0.26 V for K2C3N systems, which is more promising than previously studied anode materials. All of these results ensure that the C3N monolayer could serve as an excellent anode material for Na- and K-ion batteries.