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Moncrief Grand Challenge Faculty Awards - Graeme Henkelman

Research Topic: “Computational Design of Materials for Energy Conversion and Storage”

Abstract: 
One of the grand challenges facing society today is to find sustainable sources of energy that do not rely on fossil fuels. The potential of many alternative energy sources is limited by the materials required to store and convert energy from one form to another. During this fellowship, I will undertake a research effort to develop computational methods for the design of new materials from first principles. 

The focus will be on three systems: 
  • nanoparticle catalysts for the conversion between electrical and chemical energy in fuel cells; 
  • materials for the storage of lithium in batteries; 
  • photoactive materials for the conversion of light to electrical energy in solar cells. 
In each case, new materials are needed to realize the widespread use of these alternative energy sources. With recent advances in electronic structure methods and computational resources we are able to calculate the properties of many existing materials. Combined with optimization algorithms, it is becoming possible to tackle the inverse problem and tune materials for desired properties. The grand challenge is the computational design of entirely new materials.