作为 Na 离子电池高容量阳极的 TiB4 和 TiB5 的第一性原理计算。

IF 3.7 2区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Langmuir Pub Date : 2024-07-02 DOI:10.1021/acs.langmuir.4c01394

Jingdong Yang*, Rong Li, Jinxing Wang*, Jiaxin Wen, Junliu Ye, Guangsheng Huang, Jingfeng Wang and Fusheng Pan,

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引用次数: 0

摘要

通过基于密度泛函理论的第一性原理计算方法，研究了 TiB4 和 TiB5 单层在钠离子电池（NIB）中的电化学特性。TiB4/TiB5 单层显示出优异的贮纳能力，能够吸附两层 Na，理论容量分别为 1176.77 mA g-1 和 1052.05 mA g-1。TiB4 和 TiB5 单层的平均工作电压分别为 0.073 和 0.042 eV，这表明它们可用作 NIB 的阳极材料。更有趣的是，裸露的 B 表面不仅带来了较高的理论容量，还提供了相对较小的扩散势垒，分别为 0.16（TiB4）和 0.33 eV（TiB5），从而提高了它们在 NIB 中的速率能力。

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First-Principles Calculations of TiB4 and TiB5 as Anodes with High Capacity for Na-Ion Batteries

The electrochemical properties of TiB₄ and TiB₅ monolayers in Na-ion batteries (NIBs) were studied by using the first-principles calculation method based on density functional theory. The TiB₄/TiB₅ monolayer showed excellent Na storage capacity, capable of adsorbing two layers of Na with theoretical capacities of 1176.77 and 1052.05 mA g^–1, respectively. The average operating voltages of the TiB₄ and TiB₅ monolayers are 0.073 and 0.042 eV, respectively, indicating that they can be used as anode materials for NIBs. More interestingly, the exposed B surface not only brings a high theoretical capacity but also provides a relatively small diffusion barrier of 0.16 (for TiB₄) and 0.33 eV (for TiB₅), enhancing their rate capability in NIBs.

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来源期刊

Langmuir 化学-材料科学：综合

CiteScore

6.50

自引率

10.30%

发文量

1464

审稿时长

2.1 months

期刊介绍： Langmuir is an interdisciplinary journal publishing articles in the following subject categories: Colloids: surfactants and self-assembly, dispersions, emulsions, foams Interfaces: adsorption, reactions, films, forces Biological Interfaces: biocolloids, biomolecular and biomimetic materials Materials: nano- and mesostructured materials, polymers, gels, liquid crystals Electrochemistry: interfacial charge transfer, charge transport, electrocatalysis, electrokinetic phenomena, bioelectrochemistry Devices and Applications: sensors, fluidics, patterning, catalysis, photonic crystals However, when high-impact, original work is submitted that does not fit within the above categories, decisions to accept or decline such papers will be based on one criteria: What Would Irving Do? Langmuir ranks #2 in citations out of 136 journals in the category of Physical Chemistry with 113,157 total citations. The journal received an Impact Factor of 4.384*. This journal is also indexed in the categories of Materials Science (ranked #1) and Multidisciplinary Chemistry (ranked #5).