Computational Materials Science for Energy Conversion, Storage and Applications: Hybrid Perovskites, Inogranic and Microbial Fuel Cells and Battery Materials
Title: Computational Materials Science for Energy Conversion, Storage and Applications: Hybrid Perovskites, Inogranic and Microbial Fuel Cells and Battery Materials
SNIC Project: SNIC 2019/1-25
Project Type: SNIC Large Compute
Principal Investigator: Rajeev Ahuja <>
Affiliation: Uppsala universitet
Duration: 2019-07-01 – 2020-07-01
Classification: 10304 10403


The research activity of our Condensed Matter Theory Group in Uppsala University is mainly focused on a wide range of computational materials science projects. The expertise of our group in materials modelling is not only confined into nanomaterials, superconductors, two-dimensional materials, biomaterials but also in modern day applications like catalysis, solar cell, battery and DNA sequencing research. The electronic structure calculations throughout our projects are based on density functional theory (DFT) framework. In this proposal, we have mainly focussed on three major project areas 1. Hybrid Perovskites, 2. Fuel Cells and 3. Energy Storage, divided into total 6 sub-area, which belong to our core research activities 1.Fundamentals and Applications of Hybrid Perovskite Materials: Structural peculiarities in hybrid often lead to a wide range of exciting electronic and optical properties with consequent effect on the efficiency and stability of optoelectronic devices based on these materials. 1.a Exploring Rashba Effect in Hybrid Perovskite Materials: This is the first time to the best of our knowledge to analyze Rashba Effect based on the spin-projection in mixed-cation-mixed halide hybrid perovskites, which will require substantial computing time. 1.b High Throughput Screening of Stability in Lead free Hybrid Perovskites Solar Cells: We are attempting a combinatorial computational screening materials selection paradigm for lead-free perovskites. 2. Investigation of Energy Conversion Materials: Extensive electronic structure calculations based on DFT would be computationally a challenging problem, and hence would require a good amount of computing time in order to correctly envisage the energy conversion materials. 2.a. Transition Metal Nanoalloy based Fuel Cell Materials for Energy Conversion: Our attempt will be to build transition metal nanoalloys such a way that it gives higher catalytic activity towards the oxygen reduction reaction in comparison to normal Pt(111) surface. 2.b. 2D Materials for Microbial Fuel Cells: It has been claimed that Microbial Fuel Cells (MFC)’s current flow could increase by four orders of magnitude if Geobacter. A much needed computational breakthrough is required in creating inexpensive electrodes that resist fouling. 3. Materials for Next Generation Batteries and Hybrid Capacitors The prime objective of this thesis has been dedicated to use the DFT based electronic structure calculations to predict and further investigate the wide range of properties of cathode materials like structural, electrochemical, defect and kinetics, for cathode materials and Hybrid Capacitor applications. 3.a. Polyanionic Cathode Materials: Anion engineering can be considered an essential way out to design polyanionic compounds to resolve this issue and to fetch improved cathode performance. We will envisage to improve the battery performances based on these polyanionic cathode materials used for LIBs and SIBs. 3.b Efficient materials for Hybrid Super-capacitors Mxenes and 2D crystal materials-based supercapacitors are said to store almost as much energy as lithium-ion batteries, charge and discharge in seconds and maintain all this over tens of thousands of charging cycles. One of the ways to achieve this is by using highly porous form with large internal surface area.