scholarly journals Theoretical Prediction of P-Triphenylene-Graphdiyne as an Excellent Anode Material for Li, Na, K, Mg, and Ca Batteries

2021 ◽  
Vol 11 (5) ◽  
pp. 2308
Author(s):  
Mohammad Salavati ◽  
Naif Alajlan ◽  
Timon Rabczuk
Keyword(s):  
Anode Material ◽  
Metal Ion ◽  
Density Functional ◽  
Electrode Materials ◽  
Electronic Conductivity ◽  
Two Dimensional ◽  
Efficient Performance ◽  
Fast Charging ◽  
Structural And Electronic Properties ◽  
Ca Ions

The efficient performance of metal-ion batteries strongly depends on electrode materials characteristics. Two-dimensional (2D) materials are among promising electrode materials for metal-ion battery cells, owing to their excellent structural and electronic properties. Two-dimensional graphdiyne has been recently fabricated and revealed unique storage capacities and fast charging rates. The current study explores the performance of the novel phosphorated-triphenylene graphdiyne (P-TpG) monolayer as an anode material for Li-, Na-, K-, Mg-, and Ca-ions storage via extensive density functional theory (DFT) simulations. Our results reveal that the stable structure of P-TpG monolayers delivers ultra-high storage capacities of ~2148, ~1696, ~1017, and ~2035 mA·h·g−1 for Li-, Na-, K-, and Ca- ions, respectively. Notably, the metallic electronic behavior is illustrated by adsorbing metal-ions on the P-TpG nanosheets, suggesting a good electronic conductivity. The NEB results demonstrate that P-TpG can serve as an outstanding candidate for the optimal charging/discharging process. This theoretical study suggests P-TpG nanosheets as a highly promising candidate for the design of advanced metal-ion batteries with remarkable charge capacities and optimal charging/discharging rates.

Theoretical study of SnS2 encapsulated in Graphene as a promising anode material for K−ion batteries

2021 ◽  
Author(s):  
Xuxin Kang ◽  
Wei Xu ◽  
Xiangmei Duan
Keyword(s):  
Anode Material ◽  
Density Functional ◽  
Open Circuit Voltage ◽  
Electronic Conductivity ◽  
Density Functional Theory Calculations ◽  
Rechargeable Batteries ◽  
Open Circuit ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Low K

Abstract Rechargeable batteries with superior electronic conductivity, large capacity, low diffusion barriers and moderate open circuit voltage have attracted amount attention. Due to abundant resources and safety, as well as the high voltage and energy density, potassium ion batteries (KIBs) could be an ideal alternative to next−generation of rechargeable batteries. Based on the density functional theory calculations, we find that the SnS2 monolayer expands greatly during the potassiumization, which limits its practical application. The construction of graphene/SnS2/graphene (G/SnS2/G) heterojunction effectively prevents SnS2 sheet from deformation, and enhances the electronic conductivity. Moreover, the G/SnS2/G has not only a high theoretical special capacity of 680 mAh/g, but an ultra−low K diffusion barrier (0.08 eV) and an average open circuit voltage (0.22 V). Our results predict that the G/SnS2/G heterostructure could be used as a promising anode material for KIBs.

Metallic Nb2S2C Monolayer: A Promising Two-Dimensional Anode Material for Metal-Ion Batteries

2019 ◽  
Vol 123 (44) ◽  
pp. 26803-26811 ◽  
Author(s):  
Yu Jing ◽  
Jie Liu ◽  
Zhenpei Zhou ◽  
Juan Zhang ◽  
Yafei Li
Keyword(s):  
Anode Material ◽  
Metal Ion ◽  
Two Dimensional

scholarly journals Atomistic Modeling of Various Doped Mg2NiH4 as Conversion Electrode Materials for Lithium Storage

Crystals ◽  
2019 ◽  
Vol 9 (5) ◽  
pp. 254 ◽  
Author(s):  
Zhao Qian ◽  
Guanzhong Jiang ◽  
Yingying Ren ◽  
Xi Nie ◽  
Rajeev Ahuja
Keyword(s):  
Density Functional ◽  
Electrode Materials ◽  
Electronic Conductivity ◽  
Specific Capacity ◽  
Density Functional Theory Calculations ◽  
Lithium Storage ◽  
Pure Material ◽  
Computational Screening ◽  
Electrochemical Capacity ◽  
Ti Doping

In this work, we have compared the potential applications of nine different elements doped Mg2NiH4 as conversion-type electrode materials in Li-ion batteries by means of state-of-the-art Density functional theory calculations. The electrochemical properties, such as specific capacity, volume change and average voltage, as well as the atomic and electronic structures of different doped systems have been investigated. The Na doping can improve the electrochemical capacity of the pristine material. Si and Ti doping can reduce the band gap and benefit the electronic conductivity of electrode materials. All of the nine doping elements can help to reduce the average voltage of negative electrodes and lead to reasonable volume changes. According to the computational screening, the Na, Si and Ti doping elements are thought to be promising to enhance the comprehensive properties of pure material. This theoretical study is proposed to encourage and expedite the development of metal-hydrides based lithium-storage materials.

Ab initio study of a 2D h-BAs monolayer: a promising anode material for alkali-metal ion batteries

2019 ◽  
Vol 21 (33) ◽  
pp. 18328-18337 ◽  
Author(s):  
Nabil Khossossi ◽  
Amitava Banerjee ◽  
Younes Benhouria ◽  
Ismail Essaoudi ◽  
Abdelmajid Ainane ◽  
...  
Keyword(s):  
Alkali Metal ◽  
Ab Initio ◽  
Anode Material ◽  
Metal Ion ◽  
Superior Performance ◽  
Two Dimensional ◽  
Ab Initio Study ◽  
Alkali Metal Ion ◽  
Key Steps ◽  
Selection Of

The selection of a suitable two dimensional anode material is one of the key steps in the development of alkali metal ion batteries to achieve superior performance with an ultrahigh rate of charging/discharging capability.

scholarly journals Two-Dimensional Black Phosphorus: An Emerging Anode Material for Lithium-Ion Batteries

2020 ◽  
Vol 12 (1) ◽  
Author(s):  
JiPing Zhu ◽  
GuangShun Xiao ◽  
XiuXiu Zuo
Keyword(s):  
Energy Storage ◽  
Lithium Ion Batteries ◽  
Anode Material ◽  
Electrode Materials ◽  
Lithium Ion ◽  
Black Phosphorus ◽  
Environmental Stability ◽  
Research Progress ◽  
Two Dimensional ◽  
Photoelectric Properties

AbstractTwo-dimensional black phosphorus (2D BP), an emerging material, has aroused tremendous interest once discovered. This is due to the fact that it integrates unprecedented properties of other 2D materials, such as tunable bandgap structures, outstanding electrochemical properties, anisotropic mechanical, thermodynamic, and photoelectric properties, making it of great research value in many fields. The emergence of 2D BP has greatly promoted the development of electrochemical energy storage devices, especially lithium-ion batteries. However, in the application of 2D BP, there are still some problems to be solved urgently, such as the difficulty in the synthesis of large-scale high-quality phosphorene, poor environmental stability, and the volume expansion as electrode materials. Herein, according to the latest research progress of 2D BP in the field of energy storage, we systematically summarize and compare the preparation methods of phosphorene and discuss the basic structure and properties of BP, especially the environmental instability and passivation techniques. In particular, the practical application and challenges of 2D BP as anode material for lithium-ion batteries are analyzed in detail. Finally, some personal perspectives on the future development and challenges of BP are presented.

First Principles Study on Structural and Electronic Properties of LiFeSO4OH Cathode Material for Lithium Ion Batteries

2014 ◽  
Vol 510 ◽  
pp. 33-38 ◽  
Author(s):  
F.W. Badrudin ◽  
M.S.A. Rasiman ◽  
M.F.M. Taib ◽  
N.H. Hussin ◽  
O.H. Hassan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Cathode Material ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Electronic Conductivity ◽  
Lithium Ion ◽  
Density Of State ◽  
Functional Theory ◽  
Structural And Electronic Properties

Structural and electronic properties of a new fluorine-free cathode material of polyanionichydroxysulfates, LiFeSO4OH withcaminitestructure are studied using first principles density functional theory. From the calculated result, it reveals that antiferromagnetic configuration is more stable compared to ferromagnetic and non-magnetic configuration. Meanwhile, the density of state calculation divulges that this material exhibited large d-d type of band gap and would behave as a Mott-Hubbard insulator. Thus, this behaviour can lead to poor electronic conductivity.

scholarly journals Metallic VO2 monolayer as an anode material for Li, Na, K, Mg or Ca ion storage: a first-principle study

RSC Advances ◽  
2018 ◽  
Vol 8 (20) ◽  
pp. 10848-10854 ◽  
Author(s):  
Yusheng Wang ◽  
Nahong Song ◽  
Xiaoyan Song ◽  
Tianjie Zhang ◽  
Qiaoli Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Anode Material ◽  
Density Functional ◽  
Electrode Materials ◽  
First Principle ◽  
Functional Theory ◽  
Ion Storage

Using density functional theory (DFT), we assess the suitability of monolayer VO2 as promising electrode materials for Li, Na, K, Mg and Ca ion batteries.

Penta-BCN monolayer with high specific capacity and mobility as a compelling anode material for rechargeable batteries

2021 ◽  
Author(s):  
Lei Chen ◽  
Yang MinRui ◽  
Kong Fan ◽  
Wenling Du ◽  
Jiyuan Guo ◽  
...  
Keyword(s):  
Anode Material ◽  
First Principles ◽  
Metal Ion ◽  
Electrode Materials ◽  
Specific Capacity ◽  
High Capacity ◽  
Rechargeable Batteries ◽  
First Principles Calculations ◽  
High Specific Capacity ◽  
Increasing Demand

With the increasing demand for sustainable and clean energies, seeking high-capacity density electrode materials applied in the rechargeable metal-ion batteries is urgent. In this work, using first-principles calculations, we evaluate...

First Principles Calculations of the Relative Stability, Structure and Electronic Properties of Two Dimensional Metal Carbides and Nitrides

2014 ◽  
Vol 602-603 ◽  
pp. 527-531 ◽  
Author(s):  
Dan Dan Sun ◽  
Qian Ku Hu ◽  
Jin Feng Chen ◽  
Ai Guo Zhou
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
Relative Stability ◽  
Metal Ion ◽  
Density Functional ◽  
Two Dimensional ◽  
Metal Carbides ◽  
Max Phases ◽  
Transition Metal Carbides ◽  
Stability Structure

Recently, a number of graphene-like early transition metal carbides and nitrides named as MXenes were fabricated by exfoliating MAX phases in hydrofluoric acid at room temperature. From experiments results and theory calculations, MXenes are promising anode materials in batteries as well as in metal-ion capacitors. To the best of our knowledge, experimental or calculated evidence has been supported the existence of more than 70 MAX phases members. Therefore, many counterparts MXene may be exist. Herein, employing density functional theory (DFT) computations, we have systematically examined the relative stability, structure and electronic properties of a series of two-dimensional metal carbides and nitrides including M2C (M=Sc, Ti, V, Cr, Zr, Nb, Hf, Mo and Ta), M2N (M=Ti, V, Cr, Zr, Hf), M3C2(M=Ti, V, Nb, Ta), Ti3N2, M4C3(M=Ti, V, Nb, Ta) and Ti4N3. The results demonstrate that all MXenes are metallic and have the similarly electronic structure with bulk transition metal carbides and nitrides, indicating that MXene may have superior catalysis and adsorption instead of expensive pure transition metal.

Stable and metallic two-dimensional TaC2as an anode material for lithium-ion battery

2017 ◽  
Vol 5 (35) ◽  
pp. 18698-18706 ◽  
Author(s):  
Tong Yu ◽  
Shoutao Zhang ◽  
Fei Li ◽  
Ziyuan Zhao ◽  
Lulu Liu ◽  
...  
Keyword(s):  
Lithium Ion Battery ◽  
Anode Material ◽  
Diffusion Rate ◽  
Electronic Conductivity ◽  
Specific Capacity ◽  
Lithium Ion ◽  
Operating Voltage ◽  
Two Dimensional ◽  
High Specific Capacity

Two dimensional TaC2is a promising anode material from the standpoint of a high specific capacity, fast Li diffusion rate, low operating voltage, and good electronic conductivity.

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