Investigating electrocatalytic properties of β12-borophene as a cathode material for an efficient lithium-oxygen battery: a first-principles study

IF 3.674 4区 工程技术 Q1 Engineering Applied Nanoscience Pub Date : 2024-08-01 DOI:10.1007/s13204-024-03062-x
C. Fwalo, A. Kochaev, R. E. Mapasha
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Abstract

Responding to the pressing need to mitigate climate change effects due to fossil fuel consumption, there is a collective push to transition towards renewable and clean energy sources. However, the effectiveness of this move depends on an efficient energy storage system that surpasses current lithium-ion battery technology. The lithium-oxygen battery, having significantly high theoretical specific capacity compared to other systems, has emerged as a promising solution. However, the issues of poor cathode electrode conductivity and slow kinetics during discharge product formation have limited its practical applications. In this work, the first principles-based density functional theory was used to investigate the electrocatalytic properties of β12-borophene as a cathode electrode material for a high-performance lithium-oxygen battery. The adsorption energy, charge density distributions, Gibbs free energy changes, and diffusion energy barriers of lithium superoxide (LiO2) on β12-borophene were calculated. Our findings revealed several important insights: The adsorption energy was found to be − 3.70 eV, suggesting a strong tendency for the LiO2 to remain anchored to the material during the discharging process. The dynamics in the charge density distributions between LiO2 and the β12-borophene substrate exhibited complex behavior. The analysis of the Gibbs free energy changes of the reactions yielded an overpotential of − 1.87 V, this moderate value suggests spontaneous reactions during the formation of the discharge products. Most interestingly, the density of states and band structure analysis suggested the preservation of metallic properties and improved electrical conductivity of the material after the adsorption of LiO2. Additionally, β12-borophene has a relatively low diffusion energy barrier of 1.08 eV, implying effortless diffusion of the LiO2 and an increase in the rate of discharging process. Ultimately, the predicted electronic properties of β12-borophene, make it a strong candidate as a cathode electrode material for an efficient lithium-oxygen battery.

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探究作为高效锂氧电池正极材料的 β12 硼吩的电催化特性:第一原理研究
为了应对化石燃料消耗所造成的气候变化影响的迫切需要,人们正共同推动向可再生清洁能源过渡。然而,这一举措能否取得成效,取决于是否有超越当前锂离子电池技术的高效能源存储系统。与其他系统相比,锂氧电池的理论比容量要高得多,因此成为一种很有前途的解决方案。然而,阴极电极导电性差和放电产物形成过程动力学缓慢等问题限制了其实际应用。本研究采用基于第一性原理的密度泛函理论,研究了β12-硼菲作为高性能锂-氧电池阴极电极材料的电催化特性。计算了超氧化锂(LiO2)在β12-硼吩上的吸附能、电荷密度分布、吉布斯自由能变化和扩散能垒。我们的研究结果揭示了几个重要的观点:我们发现吸附能为 - 3.70 eV,这表明在放电过程中,LiO2 有很强的锚定在材料上的趋势。二氧化锂和β12-硼吩基之间电荷密度分布的动态表现出复杂的行为。对反应的吉布斯自由能变化进行分析后发现,过电位为 - 1.87 V,这个适中的数值表明在形成放电产物的过程中存在自发反应。最有趣的是,状态密度和带状结构分析表明,吸附了二氧化硫后,材料的金属特性得以保留,导电性能也得到了改善。此外,β12-硼铼的扩散能垒相对较低,仅为 1.08 eV,这意味着 LiO2 的扩散毫不费力,放电过程的速率也会提高。最终,β12-硼吩所预测的电子特性使其成为高效锂氧电池阴极电极材料的有力候选者。
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来源期刊
Applied Nanoscience
Applied Nanoscience Materials Science-Materials Science (miscellaneous)
CiteScore
7.10
自引率
0.00%
发文量
430
期刊介绍: Applied Nanoscience is a hybrid journal that publishes original articles about state of the art nanoscience and the application of emerging nanotechnologies to areas fundamental to building technologically advanced and sustainable civilization, including areas as diverse as water science, advanced materials, energy, electronics, environmental science and medicine. The journal accepts original and review articles as well as book reviews for publication. All the manuscripts are single-blind peer-reviewed for scientific quality and acceptance.
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