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。
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.
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).
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