Discovering Next-Gen Battery Materials – From Quantum to AI

A Coffee with Quantistry

In our interview series, "A Coffee with…," we give the floor to our awesome colleagues. This time, Anna takes center stage and sheds light on the game-changing impact of computational strategies in the discovery of new battery materials.

Let's start with the warm-up and a first simple question: Tea, coffee, or water?  
I actually love drinking tea, especially green tea, but at work, I'm probably better known as a coffee drinker. I only started drinking coffee during my PhD studies. 

What would you title your autobiography?  
Curiosity, Chemistry, Discovery.

What's your favorite element from the periodic table and why? 
Europium, because of its interesting properties, in particular its luminescence. I worked on rare earth ions during my master's thesis, which I really enjoyed. 

Cool, let's delve into the scientific part, specifically focusing on battery materials, where you are an expert. 

Simulations and machine learning are becoming more and more relevant for material discovery. Can you tell us how you apply computational techniques to characterize and/or discover novel material compositions? 
I use quantum chemical simulations, which are based on the underlying physics, to predict key properties of materials, such as the equilibrium voltage of an electrode material. It is comparatively easy to “build” new materials on the computer, so we can screen through many compositions and structures, dopant elements, etc., and characterize them using computational techniques. This way it’s possible to identify potential good candidates before going into the lab. What is more, quantum chemical simulations can provide information that is not readily accessible experimentally. We try to use this better understanding to identify the actual roots of a problem, for example when it comes to material degradation. 

Anna, you are our expert in battery materials. Why are new materials so important to battery R&D? 
The development of new materials, but also the optimization of existing materials, is an important step towards the next generation of batteries. Research into new materials, which could be used as components in a battery cell, offers the opportunity to find optimal candidates with improved properties and thus to ultimately improve the overall performance of a battery cell. Be it an increase in energy density, rate capability, or improved stability, to name just a few of the topics we are working on. Another focus lies on more sustainable materials, reducing the need for rare or toxic raw materials. Of course, this applies in general, not just to battery materials.  

What is your favorite computational tool? 
In my day-to-day work, I mainly use density functional theory simulations. And I prefer working with the QuantistryLab to working 'manually' with conventional quantum chemistry programs. 

And last but not least, as a final question: Which scientist from any era would you like to have a coffee with? 
Feynman was not only a great scientist, but also a good physics teacher and storyteller and he led a fascinating life. That's why a coffee with him would certainly be interesting. On the other hand, of course, there is his work at the Los Alamos Laboratory, but also his attitude towards women. Perhaps it would be worth talking about this from today's perspective. 

Enjoyed this dive into the discovery of new battery materials? Dive deeper with more thrilling interviews at A Coffee with Quantistry! Click here to explore, or connect with us on LinkedIn for the latest in the world of simulations.