Modulating the Open-Circuit Voltage of Two-Dimensional MoB MBene Electrode via Specific Surface Chemistry for Na/K Ion Batteries: A First-Principles Study

2021 ◽  
Vol 125 (33) ◽  
pp. 18098-18107
Author(s):  
Ke Liu ◽  
Bowen Zhang ◽  
Xianfei Chen ◽  
Yi Huang ◽  
Peicong Zhang ◽  
...  
Keyword(s):  
Surface Chemistry ◽  
Specific Surface ◽  
First Principles ◽  
Open Circuit Voltage ◽  
Open Circuit ◽  
Two Dimensional ◽  
First Principles Study

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 two-dimensional bilayer GaN: structure, electronic properties and temperature effect

2019 ◽  
Vol 58 (SC) ◽  
pp. SCCB35 ◽  
Author(s):  
Tomoe Yayama ◽  
Anh Khoa Augustin Lu ◽  
Tetsuya Morishita ◽  
Takeshi Nakanishi
Keyword(s):  
Temperature Effect ◽  
Electronic Properties ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Study

Small Polarons in Two-Dimensional Pnictogens: A First-Principles Study

2021 ◽  
pp. 4674-4680
Author(s):  
Vasilii Vasilchenko ◽  
Sergey Levchenko ◽  
Vasili Perebeinos ◽  
Andriy Zhugayevych
Keyword(s):  
First Principles ◽  
Two Dimensional ◽  
First Principles Study ◽  
Small Polarons

scholarly journals Switchable two-dimensional electrides: A first-principles study

2021 ◽  
Vol 103 (12) ◽  
Author(s):  
Xuhui Yang ◽  
Kevin Parrish ◽  
Yan-Ling Li ◽  
Baisheng Sa ◽  
Hongbing Zhan ◽  
...  
Keyword(s):  
First Principles ◽  
Two Dimensional ◽  
First Principles Study

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.

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