Conductivity and mixed conductivity of a novel dense diffusion barrier and the sensing properties of limiting current oxygen sensors

Due to the development of various mobile electronic devices, such as electric vehicles, rechargeable ion batteries are becoming more and more important. However, the current commercial lithium-ion batteries have obvious defects, including poor safety from Li dendrite and flammable electrolyte, quick capacity loss and low charging and discharging rate. It is very important to find a better two-dimensional material as the anode of the battery to recover the disadvantages. In this paper, first principles calculations are used to explore the performances of VS2 bilayer and VS2 / graphene heterostructure as the anodes of Li ion batteries. Based on the calculation of the valences, binding energy, intercalation voltage, charge transfer and diffusion barrier of Li, it is found that the latter can be used as a better anode material from the perspective of insertion voltage and binding energy. At the same time, the former one is better in terms of diffusion barrier. Our study provides a comprehensive understanding on VS2 based 2D anodes.

Download Full-text

Mixed conductivities of A-site deficient Y, Cr-doubly doped SrTiO3 as novel dense diffusion barrier and temperature-independent limiting current oxygen sensors

Advanced Powder Technology ◽

10.1016/j.apt.2020.10.015 ◽

2020 ◽

Cited By ~ 1

Author(s):

Ke Shan ◽

Zhong-Zhou Yi ◽

Xi-Tao Yin ◽

Davoud Dastan ◽

Shohreh Dadkhah ◽

...

Keyword(s):

Diffusion Barrier ◽

Oxygen Sensors ◽

Limiting Current ◽

A Site

Download Full-text

Diffusion kinetics mechanism of oxygen ion in dense diffusion barrier limiting current oxygen sensors

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2020.157465 ◽

2021 ◽

Vol 855 ◽

pp. 157465 ◽

Cited By ~ 3

Author(s):

Ke Shan ◽

Zhong-Zhou Yi ◽

Xi-Tao Yin ◽

Lirong Cui ◽

Davoud Dastan ◽

...

Keyword(s):

Diffusion Barrier ◽

Oxygen Sensors ◽

Limiting Current ◽

Diffusion Kinetics ◽

Oxygen Ion

Download Full-text

Gas sensing properties of organotitanium complex from first principles calculations and molecular dynamics simulations

Chemical Physics Letters ◽

10.1016/j.cplett.2018.06.016 ◽

2018 ◽

Vol 706 ◽

pp. 247-254 ◽

Cited By ~ 2

Author(s):

Nilesh Ingale ◽

Ravinder Konda ◽

Ajay Chaudhari

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Gas Sensing ◽

First Principles Calculations ◽

Sensing Properties ◽

Gas Sensing Properties ◽

Dynamics Simulations

Download Full-text

Where Should We Look For High Zt Materials: Suggestions From Theory.

MRS Proceedings ◽

10.1557/proc-626-z6.3 ◽

2000 ◽

Vol 626 ◽

Cited By ~ 1

Author(s):

M. Fornari ◽

D. J. Singh ◽

I. I. Mazin ◽

J. L. Feldman

Keyword(s):

Thermal Conductivity ◽

Electrical Conductivity ◽

First Principles ◽

Room Temperature ◽

First Principles Calculations ◽

High Electrical Conductivity ◽

Bulk Materials ◽

Low Thermal Conductivity ◽

Computational Exploration ◽

Single Material

ABSTRACTThe key challenges in discovering new high ZT thermoelectrics are understanding how the nearly contradictory requirements of high electrical conductivity, high thermopower and low thermal conductivity can be achieved in a single material and based on this identifying suitable compounds. First principles calculations provide a material specific microscopic window into the relevant properties and their origins. We illustrate the utility of the approach by presenting specific examples of compounds belonging to the class of skutterudites that are or are not good thermoelectrics along with the microscopic reasons. Based on our computational exploration we make a suggestion for achieving higher values of ZT at room temperature in bulk materials, namely n-type La(Ru,Rh)4Sb12 with high La-filling.

Download Full-text

ZnGeSb2: a promising thermoelectric material with tunable ultra-high conductivity

Physical Chemistry Chemical Physics ◽

10.1039/c6cp05446c ◽

2016 ◽

Vol 18 (37) ◽

pp. 26275-26283 ◽

Cited By ~ 8

Author(s):

P. C. Sreeparvathy ◽

V. Kanchana ◽

G. Vaitheeswaran ◽

N. E. Christensen

Keyword(s):

Electrical Conductivity ◽

Relaxation Time ◽

Thermoelectric Material ◽

Power Factor ◽

First Principles ◽

High Conductivity ◽

First Principles Calculations ◽

High Electrical Conductivity

First principles calculations predict the promising thermoelectric material ZnGeSb2with a huge power factor (S2σ/τ) on the order of 3 × 1017W m−1K−2s−1, due to the ultra-high electrical conductivity scaled by a relaxation time of around 8.5 × 1025Ω−1m−1s−1, observed in its massive Dirac state.

Download Full-text