Kalantarian Mohammad Mahdi, Hafizi-Barjini Mahziar, Momeni Massoud
Ceramic Department, Materials and Energy Research Center, P.O. Box 31787-316, Tehran, Iran.
Department of Materials Science and Engineering, Sharif University of Technology, P.O. Box 11155-9466, Tehran, Iran.
ACS Omega. 2020 Apr 6;5(15):8952-8961. doi: 10.1021/acsomega.0c00718. eCollection 2020 Apr 21.
According to the importance of polyanion cathode materials in intercalation batteries, they may play a significant role in energy-storage systems. Here, evaluations of LiMBO and NaMBO (M = Mn, Fe, Co, Ni) as cathode materials of Li-ion and Na-ion batteries, respectively, are performed in the density functional theory (DFT) framework. The structural properties, structural stability after deintercalation, cell voltage, electrical conductivity, and rate capability of the cathodes are assessed. As a result, Li compounds have more structural stability and energy density than Na compounds in the 2/ frame structure. Cell voltage is increased by increasing the atomic number of the transition metal (TM). A noble approach is used to evaluate electrical conductivity and rate capability. M = Fe compounds exhibit the lowest band gaps (BGs), and M = Mn compounds exhibit almost the highest one. The best electrical rate-capable compounds are estimated to be M = Mn ones and the worst are M = Ni ones. As far as cell potential is not the concern, AMnBO, ACoBO-AFeBO, and ANiBO are the best to the worst considered cathode materials.
鉴于聚阴离子阴极材料在插层电池中的重要性，它们可能在储能系统中发挥重要作用。在此，分别在密度泛函理论（DFT）框架下对LiMBO和NaMBO（M = Mn、Fe、Co、Ni）作为锂离子和钠离子电池的阴极材料进行了评估。评估了阴极的结构性质、脱嵌后的结构稳定性、电池电压、电导率和倍率性能。结果表明，在2/框架结构中，锂化合物比钠化合物具有更高的结构稳定性和能量密度。通过增加过渡金属（TM）的原子序数可提高电池电压。采用一种独特的方法来评估电导率和倍率性能。M = Fe的化合物表现出最低的带隙（BGs），而M = Mn 的化合物表现出几乎最高的带隙。估计倍率性能最佳的化合物是M = Mn的化合物，最差的是M = Ni的化合物。就电池电位而言，若不考虑这一因素，AMnBO、ACoBO - AFeBO和ANiBO是从最佳到最差的阴极材料。
