cathode_materials_for_rechargeable_Ca_batteries_CM2021

Data from the publication "Enlisting Potential Cathode Materials for Rechargeable Ca Batteries". The development of rechargeable batteries based on a Ca metal anode demands the identification of suitable cathode materials. This work investigates the potential application of a variety of compounds, which are selected from the In-organic Crystal Structural Database (ICSD) considering 3d-transition metal oxysulphides, pyrophosphates, silicates, nitrides, and phosphates with a maximum of four different chemical elements in their composition. Cathode perfor-mance of CaFeSO, CaCoSO, CaNiN, Ca3MnN3, Ca2Fe(Si2O7), CaM(P2O7) (M = V, Cr, Mn, Fe, Co), CaV2(P2O7)2, Ca(VO)2(PO4)2 and α-VOPO4 is evaluated throughout the calculation of operation voltages, volume changes associated to the redox reaction and mobility of Ca2+ ions. Some materials exhibit attractive specific capacities and intercalation voltages combined with energy barriers for Ca migration around 1 eV (CaFeSO, Ca2FeSi2O7 and CaV2(P2O7)2). Based on the DFT results, αI-VOPO4 is identified as a potential Ca-cathode with a maximum theoretical specific capacity of 312 mAh/g, an average intercalation voltage of 2.8 V and calculated energy barriers for Ca migration below 0.65 eV (GGA functional).

本研究数据源自发表于论文《Enlisting Potential Cathode Materials for Rechargeable Ca Batteries》（可充电钙电池潜在正极材料遴选）。以金属钙为负极的可充电电池研发，亟需筛选适配的正极材料。本工作针对多种化合物开展潜在应用研究，这些化合物从无机晶体结构数据库（Inorganic Crystal Structural Database，ICSD）中遴选而来，涵盖3d过渡金属氧硫化物、焦磷酸盐、硅酸盐、氮化物以及磷酸盐，其组分中最多包含四种不同化学元素。本研究对CaFeSO、CaCoSO、CaNiN、Ca₃MnN₃、Ca₂Fe(Si₂O₇)、CaM(P₂O₇)（M = V、Cr、Mn、Fe、Co）、CaV₂(P₂O₇)₂、Ca(VO)₂(PO₄)₂及α-VOPO₄的正极性能，通过计算工作电压、氧化还原反应伴随的体积变化以及Ca²+离子迁移率进行了评估。部分材料兼具优异的比容量与嵌脱电压，其钙离子迁移能垒约为1 eV，包括CaFeSO、Ca₂FeSi₂O₇与CaV₂(P₂O₇)₂。基于密度泛函理论（Density Functional Theory，DFT）计算结果，αI-VOPO₄被确定为潜在钙电池正极材料，其理论最大比容量可达312 mAh/g，平均嵌脱电压为2.8 V，经广义梯度近似（Generalized Gradient Approximation，GGA）泛函计算得到的钙离子迁移能垒低于0.65 eV。

搜集汇总

背景与挑战

背景概述

该数据集是一个基于密度泛函理论（DFT）计算的可充电钙电池阴极材料研究集合，来源于出版物'Enlisting Potential Cathode Materials for Rechargeable Ca Batteries'，旨在评估多种化合物（如氧硫化物、磷酸盐和硅酸盐）作为阴极材料的性能，包括操作电压、体积变化和钙离子迁移性。数据集包含10,839个配置和超过100万个原子，主要元素为氧、磷和钙，计算属性涵盖原子力、应力和能量，使用DFT-PBE方法和VASP软件，并识别出αI-VOPO4作为潜在高性能阴极材料。