Topological semimetal porous carbon as a high-performance anode for Li-ion batteries

et al. 2019

J. Phys. Chem. Lett.

The potassium-ion battery (KIB), as one of the most promising alternatives to the lithium-ion battery (LIB), has recently received considerable attention. One of the challenges in KIBs is the design and synthesis of high-performance anode materials with high capacity, high rate performance, and good cycling stability. Here, on the basis of first-principles calculations, we propose a three-dimensional (3D) porous nodal-line semimetal carbon allotrope, named BDL-14, consisting of benzene rings incorporated into the diamond lattice, as a potential candidate. With low mass density (1.41 g/cm3), ordered channels, high carrier velocity (0.83 × 106 m/s), high specific capacity (478.23 mAh/g), very low energy barriers (0.05–0.08 eV) for K-ion diffusion, and a small volume expansion (7.03%) during charging and discharging processes, BDL-14 can surpass the properties of anodes currently being considered.

mentioning

confidence: 99%

Rational Design of Porous Nodal-Line Semimetallic Carbon for K-Ion Battery Anode Materials

Liu

et al. 2019

J. Phys. Chem. Lett.

“…These TQMs provide us with promising candidates of materials for battery applications. In fact, porous semimetallic carbon, silicon, and boron materials have already been studied for Li‐ion, [ 17–19 ] Na‐ion, [ 20–22 ] and K‐ion [ 23 ] batteries, showing improved capacity and enhanced cycling stability. However, compared to the research progress made in TQMs for anode materials, much less attention was paid to TQMs for cathode materials.…”

Section: Introductionmentioning

confidence: 99%

Topological Quantum Cathode Materials for Fast Charging Li‐Ion Battery Identified by Machine Learning and First Principles Calculation

Sun

2022

Advcd Theory and Sims

Self Cite

Fast charging electrode materials require excellent ion conductivity as well as high and stable electrical conductivity. However, the main commercial cathode materials are semiconducting transition metal oxides suffering from low electrical conductivity, so cathode materials with good electrical conductivity are highly desirable. It is well‐known that topological quantum materials (TQMs) can exhibit robust electrical conductivity, thus providing a promising solution to this problem. The key question becomes which TQMs can have high ionic conductivity. Herein, such topological quantum cathode materials for fast charging Li‐ion battery are identified by using machine learning combined with first‐principle calculation, where the supervised regression models are trained for diffusion energy barrier prediction. Among 7385 TQMs, 20 materials are found to have a diffusion energy barrier less than 1.0 eV. Especially, LiMnAs exhibits a reversible capacity of 195.9 mAh g−1, higher than that of commercial cathodes while with comparable diffusion energy barrier. Furthermore, LiMnAs shows high interface stability with selected solid lithium metal oxides electrolytes. This study not only opens a new path to developing novel cathode materials, but also expands the applications of TQMs.

“…Topological semimetals and topological metals (Fang et al, 2016 ; Yan and Felser, 2017 ; Schoop et al, 2018 ; Zhou et al, 2018 ; Gao et al, 2019 ; Hu et al, 2019 ; Klemenz et al, 2019 ; Pham et al, 2019 ; Xie et al, 2019 ; Yi et al, 2019 ) have been widely investigated because they can be regarded as good candidates for use in the areas of spintronics and quantum computers. Weyl and Dirac materials (Ouyang et al, 2016 ; Zhong et al, 2016 ; Zhou et al, 2016 ; Liu et al, 2017 ; Fu et al, 2018 ; Meng et al, 2019 , 2020a ; Zhang et al, 2020 ), which host 2-fold and fourfold degenerate band-crossing points, have been explored in real materials and their exotic properties have been confirmed in experiments.…”

Section: Introductionmentioning

confidence: 99%

Pure Zirconium: Type II Nodal Line and Nodal Surface States

Zhang

2020

Front. Chem.

Type II nodal line states have novel properties, such as direction-reliant chiral anomalies and high anisotropic negative magneto-resistance. These type II nodal line states have been widely investigated. Compared to nodal line materials, there are far fewer proposed nodal surface materials, and furthermore, a very recent challenge is to find a realistic material that co-exhibits both nodal line and nodal surface states. In this manuscript, we present the study of the electronic and topological states of pure zirconium within the density functional theory. We found that pure Zr is an interesting material that rarely exhibits both the type II nodal line state (in k z = 0 plane) and nodal surface state (in k z = π plane). The nontrivial topological states are explained based on the orbital-resolved band structures. Our study shows that pure Zr can serve as a new platform to investigate the interplay between the nodal line state and the nodal surface state.