scholarly journals Mo2C as a high capacity anode material: a first-principles study

2016 ◽  
Vol 4 (16) ◽  
pp. 6029-6035 ◽  
Author(s):  
Deniz Çakır ◽  
Cem Sevik ◽  
Oğuz Gülseren ◽  
Francois M. Peeters
Keyword(s):  
Electrical Conductivity ◽  
Anode Material ◽  
First Principles ◽  
Open Circuit Voltage ◽  
High Capacity ◽  
Open Circuit ◽  
Ion Diffusion ◽  
First Principles Study ◽  
Fast Ion

Its good electrical conductivity, fast ion diffusion, good average open-circuit voltage and theoretical capacity suggest that the Mo2C monolayer can be utilized as a promising anode material.

First-principles study of χ3-borophene for charge-modulated switchable CO2 capture

2020 ◽  
Vol 22 (16) ◽  
pp. 8864-8869
Author(s):  
Wenwei Luo ◽  
Hewen Wang ◽  
Zhiqiang Wang ◽  
Gang Liu ◽  
Sanqiu Liu ◽  
...  
Keyword(s):  
Electrical Conductivity ◽  
Co2 Capture ◽  
First Principles ◽  
High Selectivity ◽  
High Capacity ◽  
First Principles Study

χ3-Borophene is a new promising charge-modulated switchable CO2 capture material with high capacity, high selectivity, and excellent electrical conductivity.

Two-dimensional GeP3 as a high capacity electrode material for Li-ion batteries

2017 ◽  
Vol 19 (38) ◽  
pp. 25886-25890 ◽  
Author(s):  
Chunmei Zhang ◽  
Yalong Jiao ◽  
Tianwei He ◽  
Fengxian Ma ◽  
Liangzhi Kou ◽  
...  
Keyword(s):  
Anode Material ◽  
Electrode Material ◽  
Lithium Battery ◽  
Open Circuit Voltage ◽  
High Capacity ◽  
Open Circuit ◽  
Two Dimensional ◽  
Li Ion Batteries ◽  
Li Ion

Monolayer GeP3 is predicted to be an ideal anode material for lithium battery with ultrahigh-capacity, low diffuse barrier and low average open-circuit voltage.

MoS2/Graphene Heterostructure Anode for Li-Ion Battery Application: A First-Principles Study

2021 ◽  
Vol 896 ◽  
pp. 53-59
Author(s):  
Yi Yang Shen
Keyword(s):  
Density Of States ◽  
First Principles ◽  
Open Circuit Voltage ◽  
Discharge Rate ◽  
Open Circuit ◽  
Crystal Formation ◽  
Li Ion Battery ◽  
Li Ion ◽  
Battery Anode ◽  
Charge Discharge

The development of next generation Li ion battery has attracted many attentions of researchers due to the rapidly increasing demands to portable energy storage devices. General Li metal/alloy anodes are confronted with challenges of dendritic crystal formation and slow charge/discharge rate. Recently, the prosperity of two-dimensional materials opens a new window for the design of battery anode. In the present study, MoS2/graphene heterostructure is investigate for the anode application of Li ion battery using first-principles calculations. The Li binding energy, open-circuit voltage, and electronic band structures are acquired for various Li concentrations. We found the open-circuit voltage decreases from ~2.28 to ~0.4 V for concentration from 0 to 1. Density of states show the electrical conductivity of the intercalated heterostructures can be significantly enhanced. The charge density differences are used to explain the variations of voltage and density of states. Last, ~0.43 eV diffusion energy barrier of Li implies the possible fast charge/discharge rate. Our study indicate MoS2/graphene heterostructure is promising material as Li ion battery anode.

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.

Boosting the high-capacity with multi-active centers: A first-principles investigation of NiPS3 monolayer as an anode material

2019 ◽  
Vol 495 ◽  
pp. 143534 ◽  
Author(s):  
Zhen Ma ◽  
Fangfang Wang ◽  
Min Dou ◽  
Qingnian Yao ◽  
Fang Wu ◽  
...  
Keyword(s):  
Anode Material ◽  
First Principles ◽  
High Capacity ◽  
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