Computational Materials Electrochemistry for Energy and Sustainability

Renewable energy sources, such as solar and wind, have huge potential to minimize our dependence on fossil fuels and to reduce greenhouse gas emissions. However, photovoltaics and wind are uncertain and intermittent, which creates grand challenges to the traditional electricity grid at all levels. In order to make renewable energy a major contribution to the future energy portfolio (available whenever and wherever it is needed), it is important to develop efficient and cost-effective solutions to energy storage and conversion. Storing grid electricity in batteries or catalytically converting electrical energy to renewable fuels and chemicals, such as hydrocarbons, alcohols, and ammonium, can overcome the mismatch between renewable energy production and demand. The development of these technologies requires efficient electrochemical materials that can operate at appropriate temperatures with minimal energy losses. We need to make revolutionary advances in materials chemistry, discovering new materials, predictions, and functionalities. Therefore, My research is positioned at the crossroads of interdisciplinary energy research, with the ultimate goal of achieving unprecedented control of materials properties for next-generation energy applications as well as contributing to the fundamental progress of materials electrochemistry and solid state chemistry.

My research focuses on designing and predicting new materials while also exploring their physical, chemical, and electrochemical properties, as well as their applications in energy-related systems, including batteries, catalysis, and hydrogen utilisation. To expedite the materials discovery process, I employ a combination of approaches, including Density Functional Theory, Classical Molecular Dynamics, and Machine Learning-based interatomic potentials. Currently, I am collaborating with several theoretical and experimental research groups both within and outside of Europe.

Theoretical and Experimental Collaborators 

Abdelmajid Ainane

Moulay Ismail University,
Morocco

Rajeev Ahuja

Uppsala University, 
Sweden

Puru Jena

virginia commonwealth university,
USA

Pulickel Ajayan 

Rice university, Texas,
USA

Amitava banerjee‬

Los Alamos National Laboratory, USA

Philippe Carbonniere 

University of Pau and Pays de l’Adour, France

Poulumi Dey

Delft University of Technology,
The Netherlands

Masoud Moshtaghi

Montanuniversität Leoben,
Austria

Peyman Taheri

Delft University of Technology,
The Netherlands

Mohammed Lemaalem

University of Illinois Chicago,
USA