Arghya Bhowmik
Transition Metal Oxides as Cathodes for Li-ion battery: Structure, stability and substitution effects
First–principles DFT simulations are computationally demanding but are reasonably accurate in predicting properties of battery cathode materials. Properties relevant to selection of cathode
material include electrochemical potential, structural stability, energy/power density and cycle life etc. Computational screening of materials speeds up the process of material discovery by
saving on costs of experiments and time. In addition, it helps in developing correlation between properties and structural and chemical aspects. Here we analyze some of these aspects for the
Classical molecular dynamics and quantum abs-initio studies on lithium-intercalation in interconnected hollow spherical nano-spheres of amorphous Silicon
A high concentration of lithium, corresponding to charge capacity of ∼4200 mAh/g, can be intercalated in silicon. Unfortunately, due to high intercalation strain leading to fracture and consequent poor cyclability, silicon cannot be used as anode in lithium ion batteries. But recently interconnected hollow nano-spheres of amorphous silicon have been found to exhibit high cyclability. The absence of fracture upon lithiation and the high cyclability has been attributed to reduction in intercalation stress due to hollow spherical geometry of the silicon nano-particles.
Moving from Li to Na ion intercalation battery: electronic charge transfer mechanism in cathodes studied with ab-initio methods
Sodium intercalation batteries might prove to be a viable alternative of lithium ion batteries, which is both expensive and in short supply due to unavailability of lithium .Renewable energy sources being crucial to India's energy future, there is a huge need to develop scalable and cost effective storage technology with earth abundant materials to provide load balancing. Moving from lithium to sodium ion intercalation materials, electrochemical properties change significantly and electrochemical potential of intercalation drops.
Phase transition, electrochemistry, and structural studies of high rate Lix V3O8 cathode with nanoplate morphology
Structural and kinetic behavior of lithium-vanadium-oxide (LixV3O8) cathode is studied as lithium-ion battery electrode. The morphology of LixV3O8is found to be nanoplates with nanorods as minor constituents.
Tuning electrochemical potential of LiCoO2 with cation substitution: first principles predictions and electronic origin
We simulate substitution of various elements (X = Be, Mg, Al, Ga, Si and Ti) for Co using first-principles density functional theory and predict changes in its electrochemical potential. While the electrochemical potential of LiCoO2 is enhanced with substitution of Be, Mg, Al and Ga for Co, an opposite effect is predicted of Si and Ti substitution.
Preparation, Structure Study and Electrochemistry of Layered H2V3O8 Materials: High Capacity Lithium-Ion Battery Cathode
The present study explores H2V3O8 as high capacity cathode material for lithium-ion batteries (LIB's). Despite having high discharge capacity, H2V3O8 material suffers from poor electrochemical stability for prolonged cycle life. Ultra-long H2V3O8 nanobelts with ordered crystallographic patterns are synthesized via a hydrothermal process to mitigate this problem. The growth of the crystal is facile along [001] direction, and the most common surface is (001) as suggested by Wulff construction study.