Dr Hrishit Banerjee

Demystifying charge-compensation mechanisms and oxygen dimerization in Li-rich Li2NiO3 cathodes Li-rich cathodes are gaining popularity for Li-ion batteries due to their higher capacity compared to standard layered cathodes. However, the redox mechanisms in these materials are still not clear, n...

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My featured author article showing the impact of ligand hole states in Li-rich high Ni-content materials! This has also been selected as Journal of Materials Chemistry A HOT paper!
@rsc.org @jmaterchem.rsc.org

Deep Learning-based prediction of self-energies from ab initio Dynamical Mean-Field Theory for real materials with minimal data sets Density-functional Theory (DFT) has been the mainstay of solid-state physicists and quantum chemists alike for the better part of several decades to carry out first-principles calculations on solid ma...

Deep Learning-based prediction of self-energies from ab initio Dynamical Mean-Field Theory for real materials with minimal data sets | ChemRxiv - doi.org/10.26434/che...
#machinelearning #computationalchemistry #computationalmaterialsscience #condensedmatterphysics

Having a great time at the Clare Grey Symposium - lovely to meet old friends and colleagues!

Tuning Electronic and Optical Properties of 2D/3D Interfaces of Hybrid Perovskites through Interfacial Charge Transfer: Prediction of Higher-Efficiency Interface Solar Cells Using Hybrid-DFT Methods The 2D/3D or 2D/quasi-2D composite mixed-dimensional construction of hybrid perovskite interfaces is gaining increasing attention due to their enhanced stability toward degradation without compromisin...

pubs.acs.org/doi/10.1021/...
Read our latest work on tuning band gaps through 2D/3D interfacial charge transfer in moisture stable hybrid perovskite solar cells giving rise to higher efficiency of energy conversion published in @acs.org applied materials & interfaces. Many thanks to collaborators!

Nature of the Oxygen-Loss-Induced Rocksalt Layer and Its Impact on Capacity Fade in Ni-Rich Layered Oxide Cathodes In Ni-rich layered oxide cathodes, cycling above the oxygen-loss threshold voltage (∼4.3 V vs Li+/Li) promotes structural transformations at the cathode surface. These transformations can result in va...

pubs.acs.org/doi/10.1021/...

Read our latest work in ACS Energy Letters combining our theoretical understanding with wonderful exptl data from the Piper Group members explaining how a fatigued phase forms due to O loss and leads to capacity loss in Ni rich cathodes for Li ion batteries.

Prof. Dame Clare Grey, The 2025 recipient of the Richard R. Ernst Gold Medal

Prof. Dame Clare Grey @greygroupcam.bsky.social is the 2025 recipient of the Richard R. Ernst Gold Medal @ethzurich.bsky.social chab.ethz.ch/en/research/... #NMRchat #NMR #BattChat 🧲🔋

Congratulations to Prof. Dame Clare Grey who was honored today at the 2025 Richard R. Ernst Lecture for her contributions in the field of battery research

RT D-CHAB @ETH_DCHAB @ethzurich.bsky.social Congratulations to Prof. Dame Clare Grey @greygroupcam.bsky.social @uniofcam.bsky.social who was honored today at the 2025 Richard R. Ernst Lecture for her contributions in the field of battery research chab.ethz.ch/en/research/... #NMRchat #NMRnew #NMR 🧲

Identification of the dual roles of Al2O3 coatings on NMC811-cathodes via theory and experiment Metal-oxide coatings are a favoured strategy for mitigating surface degradation problems in state-of-the-art lithium-ion battery Ni-rich layered positive electrode materials. Despite their extensive u...

1st ever post of ours here! New article out! Congratulations to the team led by Richard Chen for this intensive work revealing insights into the coating effect of NMC811, now in #EESJournal
@FaradayInst @FiDegradation @CATMAT_FI pubs.rsc.org/en/content/a...