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首页> 外文期刊>Applied Surface Science >Hexagonal boron phosphide as a potential anode nominee for alkali-based batteries: A multi-flavor DFT study
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Hexagonal boron phosphide as a potential anode nominee for alkali-based batteries: A multi-flavor DFT study

机译：六方磷化硼作为碱性电池的潜在阳极被提名人：多风味DFT研究

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摘要

The adsorption of alkali atoms (Li, Na, and K) on graphene and hexagonal boron phosphide (h-BP) is studied by means of various density functionals including semi-local GGA, dispersion corrected DFT-D, meta-GGA, and many of the available non-local vdW-DF functionals. The accurate interaction energies are crucial for energy storage and battery applications as it is directly related to key properties in electrochemistry, such as storage capacities in general, and open circuit voltages (OCVs), in particular. A wider range of adsorption strength is predicted depending on the choice of non-local vdW-DF functionals. Furthermore, the performance of vdW-DF functionals was found to be independent of the choice of pseudopotentials used and especially if the choice is revPBE. Additionally, an excellent agreement is found between the Gaussian, VASP, and QE codes. Moreover, the h-BP is found to be an exceptional anode material for alkali batteries which can compete with any other available anode material. The small change in the adsorption energies as a function of increasing concentration of alkali atoms is a unique characteristic of h-BP. The exceptional 1283 mAh/g storage capacity not only for Li but in contrary with the previous study, also for Na in addition to the 642 mAh/g for K at vdW-DF/DZP level makes it a prominent candidate to be used as anode material. The average open circuit voltage for Li, Na, and K was also found to be in superb range. However, the values are found to be sensitive to the choice of functional, and in some cases, the storage capacity can be predicted as high as twice of the actual values. Therefore, the accurate description of the interaction is crucial and this study can be used to further refine the non-local DFT functionals. Moreover, by virtue of these properties, h-BP can be the best choice to be used as an anode material not only in LIBS but also in SIBs and KIBs.
机译：通过各种密度泛函，包括半局部GGA，分散校正的DFT-D，Meta-GGA和许多其他密度泛函，研究了石墨烯和六边形磷化硼（h-BP）上碱金属原子（Li，Na和K）的吸附。可用的非本地vdW-DF功能。准确的相互作用能量对于能量存储和电池应用至关重要，因为它与电化学的关键特性直接相关，例如一般的存储容量，尤其是开路电压（OCV）。根据对非局部vdW-DF功能的选择，预计会有更大范围的吸附强度。此外，发现vdW-DF功能的性能与所用伪电位的选择无关，尤其是如果选择的是revPBE。此外，在高斯，VASP和QE代码之间找到了极好的协议。此外，发现h-BP是碱性电池的特殊负极材料，可与任何其他可用的负极材料竞争。 h-BP的独特特征是吸附能随碱原子浓度的增加而发生微小变化。在vdW-DF / DZP水平下，除了Li的出色的1283 mAh / g的存储容量（不仅与Li相反，而且与先前的研究相反）以及Na的对K的642 mAh / g之外，它也非常适合用作阳极材料。还发现Li，Na和K的平均开路电压在极好的范围内。但是，发现这些值对功能的选择很敏感，并且在某些情况下，可以预测存储容量是实际值的两倍。因此，对相互作用的准确描述至关重要，这项研究可用于进一步完善非本地DFT功能。此外，凭借这些特性，h-BP不仅可以用作LIBS的阳极材料，还可以用作SIB和KIB的阳极材料的最佳选择。

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