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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >van der Waals Interactions in Layered Lithium Cobalt Oxides
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van der Waals Interactions in Layered Lithium Cobalt Oxides

机译：层状钴酸锂中的范德华相互作用

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摘要

The role of van der Waals (vdW) interactions in density functional theory (DFT) + U calculations of the layered lithium-ion battery cathode LixCoO2 (x = 0-1) is investigated using (i) dispersion corrections in the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation functional, (ii) vdW density functionals, and (iii) the Bayesian error estimation functional with vdW correlation. We find that combining vdW corrections or functionals with DFT+U can yield lithiation voltages, relative stabilities, and structural properties that are in much better agreement with experiments for the phases O1-CoO2, O3-CoO2, layered-Li0.5CoO2, spinel-Li0.5CoO2, and LiCoO2 than using DFT+U or vdW-inclusive methods alone or using the hybrid Heyd-Scuseria-Ernzerhof functional. Contributions of vdW interactions to the lithiation voltages are estimated to have a similar magnitude with that of applying a typical U in the range 2-4 eV for cobalt, each accounting for 5-10% of calculated voltages relative to PBE. Relative stabilities of O1 and O3-CoO2 as well as layered- and spinel-Li0.5CoO2 are correctly predicted with vdW-inclusive methods combined with the +U correction.
机译：范德华（vdW）相互作用在层函数锂离子电池正极LixCoO2（x = 0-1）的密度泛函理论（DFT）+ U计算中的作用是使用（i）Perdew-Burke- Ernzerhof（PBE）广义梯度近似函数，（ii）vdW密度函数，（iii）具有vdW相关性的贝叶斯误差估计函数。我们发现，将vdW校正或函数与DFT + U结合使用可以产生锂化电压，相对稳定性和结构特性，这些相与O1-CoO2，O3-CoO2，Li-Co0.5分层，尖晶石- Li0.5CoO2和LiCoO2比单独使用DFT + U或包含vdW的方法或使用混合Heyd-Scuseria-Ernzerhof功能的情况要好。估计vdW相互作用对锂化电压的贡献与在2-4 eV范围内对钴施加典型U的贡献具有相似的幅度，相对于PBE，每个U占计算电压的5-10％。通过包含vdW的方法与+ U校正相结合，可以正确预测O1和O3-CoO2以及层状和尖晶石型Li0.5CoO2的相对稳定性。

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