scholarly journals The Evaluation of Mg-Ga Compounds as Electrode Materials for Mg-Ion Batteries via Ab Initio Simulation

2021 ◽  
Author(s):  
Chao Song ◽  
Yuan Yuan ◽  
Dachong Gu ◽  
Tao Chen ◽  
Yuping Liu ◽  
...  
Keyword(s):  
First Principles ◽  
Anode Materials ◽  
Electrode Materials ◽  
High Capacity ◽  
Structure Evolution ◽  
Kinetic Properties ◽  
First Principles Calculations ◽  
Alloy Type ◽  
Magnesium Ion Batteries ◽  
Fast Ion

Abstract The Mg-Ga alloy-type electrode is one of the potential anode materials for Magnesium-ion batteries (MIBs). In this work, the thermodynamic, electrochemical and kinetic properties of Mg-Ga compounds, i.e. Mg2Ga5, MgGa2, MgGa, Mg2Ga and Mg5Ga2, have been systematically studied. Combining the first-principles calculations and charge-discharge experimental results, the structure evolution and voltage curves of Mg-Ga compounds are presented, where the Mg-Ga compounds show low voltages and high capacity up to 1922 mAh·g-1 with Mg5Ga2. Additionally, the diffusion barriers of Mg in Mg-Ga alloys are low, which is favorable for the fast ion-transmission and then good rate performance as anodes of MIBs.

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...

scholarly journals Dipole-induced Ohmic contacts between monolayer Janus MoSSe and bulk metals

2021 ◽  
Vol 5 (1) ◽  
Author(s):  
Ning Zhao ◽  
Udo Schwingenschlögl
Keyword(s):  
First Principles ◽  
Ohmic Contacts ◽  
Electrode Materials ◽  
Electronic Device ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Fermi Level Pinning ◽  
Common Electrode ◽  
Two Sides ◽  
Metallic Electrodes

AbstractUtilizing a two-dimensional material in an electronic device as channel layer inevitably involves the formation of contacts with metallic electrodes. As these contacts can dramatically affect the behavior of the device, we study the electronic properties of monolayer Janus MoSSe in contact with different metallic electrodes by first-principles calculations, focusing on the differences in the characteristics of contacts with the two sides of MoSSe. In particular, we demonstrate that the Fermi level pinning is different for the two sides of MoSSe, with the magnitude resembling that of MoS2 or MoSe2, while both sides can form Ohmic contacts with common electrode materials without any further adaptation, which is an outstanding advantage over MoS2 and MoSe2.

Enhanced performance of Mo2P monolayer as lithium-ion battery anode materials by carbon and nitrogen doping: a first principles study

2021 ◽  
Vol 23 (6) ◽  
pp. 4030-4038
Author(s):  
Xinghui Liu ◽  
Shiru Lin ◽  
Jian Gao ◽  
Hu Shi ◽  
Seong-Gon Kim ◽  
...  
Keyword(s):  
Lithium Ion Battery ◽  
First Principles ◽  
Energy Barrier ◽  
Anode Materials ◽  
Nitrogen Doping ◽  
High Capacity ◽  
Lithium Ion ◽  
Carbon And Nitrogen ◽  
Nitrogen Doped ◽  
Battery Anode

Simple carbon (nitrogen) doped Mo2P as promoting lithium-ion battery anode materials with extremely low energy barrier and high capacity.

Engineering flexible carbon nanofibers concatenated MOFs-derived hollow octahedral CoFe2O4 as anode materials for enhanced lithium storage

2021 ◽  
Author(s):  
Fangfang Xue ◽  
Yangyang Li ◽  
Chen Liu ◽  
Zhigang Zhang ◽  
Jun Lin ◽  
...  
Keyword(s):  
Mechanical Property ◽  
Anode Materials ◽  
Electrode Materials ◽  
Electronic Devices ◽  
High Capacity ◽  
Lithium Ion ◽  
Lithium Storage ◽  
Excellent Mechanical Property ◽  
Wearable Electronic ◽  
Wearable Electronic Devices

Constructing suitable electrode materials with high capacity and excellent mechanical property is indispensable for flexible lithium-ion batteries (LIBs) to satisfy the growing flexible and wearable electronic devices. Herein, a necklace-like...

Bulk properties and transport mechanisms of a solid state antiperovskite Li-ion conductor Li3OCl: insights from first principles calculations

2018 ◽  
Vol 6 (3) ◽  
pp. 1150-1160 ◽  
Author(s):  
Musheng Wu ◽  
Bo Xu ◽  
Xueling Lei ◽  
Kelvin Huang ◽  
Chuying Ouyang
Keyword(s):  
Solid State ◽  
Systematic Study ◽  
First Principles ◽  
First Principles Calculations ◽  
Transport Mechanisms ◽  
Bulk Properties ◽  
Ion Conductor ◽  
Fast Ion Conductor ◽  
Li Ion ◽  
Fast Ion

Systematic study on bulk properties, defect chemistry and Li-ion transport mechanisms of a Li3OCl fast-ion conductor.

scholarly journals A chemical map of NaSICON electrode materials for sodium-ion batteries

2021 ◽  
Vol 9 (1) ◽  
pp. 281-292
Author(s):  
Baltej Singh ◽  
Ziliang Wang ◽  
Sunkyu Park ◽  
Gopalakrishnan Sai Gautam ◽  
Jean-Noël Chotard ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Electrode Materials ◽  
Chemical Space ◽  
Sodium Ion ◽  
Sodium Ion Batteries ◽  
First Principles Calculations

Using first-principles calculations, we chart the chemical space of 3d transition metal-based NaSICON phosphates with the formula NaxMM′(PO4)3 (with M and M′ = Ti, V, Cr, Mn, Fe, Co and Ni). Novel NaSICON compositions were revealed.

The influence of palladium impurities on vacancy diffusion in cubic silicon carbide

2010 ◽  
Vol 1264 ◽  
Author(s):  
Guido Roma
Keyword(s):  
Silicon Carbide ◽  
First Principles ◽  
Kinetic Properties ◽  
Vacancy Diffusion ◽  
First Principles Calculations ◽  
Low Concentrations ◽  
Diffusion Mechanisms ◽  
Cubic Silicon Carbide ◽  
As Solubility ◽  
Correlation Factors

AbstractThe basic properties of palladium impurities in silicon carbide, such as solubility or diffusion mechanisms, are far from being well understood. In a recent paper I presented a systematic study of stability and kinetic properties of Pd in cubic silicon carbide using first principles calculations. In this paper I focus on the effect of the presence of palladium in silicon carbide, even in very low concentrations, on the kinetic properties of carbon vacancies. I apply a odel of Pd diffusion through a vacancy mechanism on the carbon sublattice and extract the correlation factors leading to an enhancement of vacancy migration, due to the coupling of iffusion fluxes between vacancies and palladium impurities.

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