MRS: Batteries ab initio

Posted on behalf of Ros – as I’m sure you noticed the previous 2 were

A major theme of the conference this year is, unsurprisingly, the application of materials science in the search for new sustainable energy solutions. This year, Gerbrand Ceder received the MRS medal for his work in developing first principles materials design methods for battery technologies.

In his medal speech, Ceder pointed out the discrepancy between the time it takes to move a materials innovation from conception to commercialisation (on average 18 years according to a 1995 paper in Technology Review) and the urgency for novel sustainable energy solutions. Substantial government and industry interest in such technologies could accelerate such time frames to commercialisation, but nevertheless this statistic is certainly food for thought. And it was his opening gambit for a discussion on the power of ab initio methods for developing materials for improved energy storage devices.

The awardee pointed out that the search for electrode materials is a good problem for first principles thermodynamic analysis, because many of their relevant properties can be directly related to energy or free energy calculations. He has assessed thousands of compounds for their utility as electrode materials, using data mining to explore whether commonly held assumptions about electrode materials hold universally true. For example, does high energy density automatically mean low electrode stability (as a result of volume effects)? Ceder’s approach can rapidly reveal materials which do not conform to these assumptions; such outliers from general trends offer new opportunities for scientific learning and demand further scrutiny in the search for new technologies with novel performance capabilities.

Ceder hinted that new materials for other sustainable energy applications, for example thermoelectrics, could be revealed using similar computational methods.

Of course the proof of the pudding is in the eating. Ceder readily admitted that once intriguing compounds have been revealed, the arduous task of identifying synthetic strategies must commence. And then, once generated, the materials must of course be rigorously tested for their real world practical utility. Nevertheless, any approach which offers an opportunity for the acceleration of materials innovation, such as the first principles methodologies adopted by Ceder, is certainly something which materials researchers would do well to consider.


Rosamund Daw (Senior Editor, Nature)