Theoretical study on the superconductivity of graphene-like TMB6 (TM = Cr, Fe and Co) monolayer and its potential anchoring and catalytic properties for lithium–sulfur batteries†

IF 2.9 3区 化学 Q3 CHEMISTRY, PHYSICAL Physical Chemistry Chemical Physics Pub Date : 2023-10-23 DOI:10.1039/D3CP01964K
Siqi Liu, Rongfang Huang, Jianhua Hou and Qian Duan
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Abstract

In recent years, two-dimensional materials have aroused enormous interest owing to their superior electrochemical performance, abundant exposed active sites, high specific surfaces and so on. Unlike many stable allotropes, honeycomb hexagonal borophene is kinetically unstable. In this study, we introduce transition metal atoms (Cr, Fe and Co) to stabilize honeycomb hexagonal borophene, forming stable graphene-like TMB6 (TM = Cr, Fe and Co) monolayers. Moreover, we explored the possibility of superconductivity and the anchoring materials of lithium–sulfur batteries using the first-principles density functional theory (DFT) calculation. Our results show that CoB6 exhibited the best superconductivity with a superconducting transition temperature of 33.3 K. Furthermore, CoB6 and FeB6 are promising anchoring materials because of the suppression of lithium polysulfides shuttling in lithium–sulfur batteries because they can accelerate sulfur reduction reaction kinetics.

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类石墨烯TMB6(TM=Cr,Fe和Co)单层的超导性及其对锂硫电池的潜在锚定和催化性能的理论研究。
近年来,二维材料因其优异的电化学性能、丰富的暴露活性位点、高比表面积等优点引起了人们的极大兴趣。与许多稳定的同素异形体不同,蜂窝六方硼酚在动力学上是不稳定的。在本研究中,我们引入过渡金属原子(Cr、Fe和Co)来稳定蜂窝状六方硼烯,形成稳定的类石墨烯TMB6(TM=Cr、Fe和钴)单层。此外,我们还利用第一性原理密度泛函理论(DFT)计算探讨了锂硫电池的超导性和锚定材料的可能性。我们的结果表明,CoB6在33.3K的超导转变温度下表现出最佳的超导性。此外,CoB6和FeB6是很有前途的锚定材料,因为它们可以加速硫还原反应动力学,从而抑制多硫化锂在锂硫电池中的穿梭。
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来源期刊
Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics 化学-物理:原子、分子和化学物理
CiteScore
5.50
自引率
9.10%
发文量
2675
审稿时长
2.0 months
期刊介绍: Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
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