Mono- (Li/Na), di- (Mg/Ca) and trivalent (Al) ion intercalation is investigated in the α and ζ phases of V₂O₅. Density functional theory is used to calculate the physical and electronic properties of each in the context of secondary battery cathodes. Various exchange-correlation functionals and van der Waals correction schemes are employed in calculating lattice parameters, bandgaps, density of states, cell voltages, and ion diffusion barriers. For intercalations of similar charge transfer (i.e., Li_0.67, Na_0.67, Mg_0.33, Ca_0.33, and Al_0.20), Ca provides the highest voltage (2.95 V) in α-V₂O₅ with both PBE and PBE-D3. However, Li/Na yields the highest voltage (3.50 V/3.69 V) in ζ-V₂O₅ for PBE/PBE-D3. Monovalent ion diffusion barriers are calculated and show that Li and Na possess barriers of 0.39/0.32 eV and 1.27/1.09 eV in α/ζ-V₂O₅, respectively. A full voltage profile for Na intercalation in each phase determined the initial voltage in ζ-V₂O₅ (4.00 V) is higher than that in α-V₂O₅ (3.4 V), but lacks in specific capacity (168 mAhg⁻¹ versus 235 mAhg⁻¹). With a high diffusion barrier and low specific capacity, ζ-V₂O₅'s utility as a sodium ion battery is bleak. However, both phases show promise for a lithium ion battery application.

在V ₂ O ₅的α和ζ相中研究了单（Li / Na），二（Mg / Ca）和三价（Al）离子嵌入。密度泛函理论用于计算二次电池阴极中每种物质的物理和电子性质。在计算晶格参数，带隙，状态密度，单元电压和离子扩散势垒时，采用了各种交换相关函数和范德华校正方案。出于类似的电荷转移（即，锂的夹层_0.67，钠_0.67，镁_0.33，钙_0.33，和Al _0.20），钙提供了在α-V的最高电压（2.95 V）₂ ø ₅同时使用PBE和PBE-D3。然而，锂/钠产生在ζ-V的最高电压（3.50 V / 3.69 V）₂ ø ₅为PBE / PBE-D3。单价离子扩散阻挡层被计算并显示，Li和Na和具有1.27 / 1.09 0.39 / 0.32电子伏特的电子伏特的障碍在α/ζ-V ₂ ø ₅分别。在每个阶段的Na嵌入全电压轮廓确定在ζ-V的初始电压₂ ø ₅（4.00 V）比在α-V更高₂ ø ₅（3.4 V），但在特定的容量（168 mAhg缺乏^{- 1}对235 mAhg ^-1）。具有高扩散阻挡和低比容量，ζ-V ₂ ø ₅钠离子电池的实用性很差。但是，这两个阶段都显示了锂离子电池应用的希望。