High-throughput first principles calculations of redox thermochemistry in nonstoichiometric oxides for solar thermochemical fuel production
Solar thermochemical (STC) fuel production, a process which utilizes solar radiation to thermochemically split water and/or carbon dioxide, is a candidate technology for the clean and renewable generation of alternative chemical fuels. Prior research has demonstrated potential for high fuel production rates and solar efficiencies; however, improved material systems are needed to overcome challenges such as high operating temperatures, low capacities, and poor stability. We apply a materials genome approach to the computational discovery of new materials for STC fuel production by using high-throughput first principles calculations to examine the thermodynamic stability and experimentally relevant phase relationships of new compounds. This project is part of a current seed project supported by the Renewable Energy Materials Research Science and Engineering Center (REMRSEC) with potential to become a new interdisciplinary research focus area in 2014.
Vienna Ab initio Simulation Package (VASP)
LaDa toolkit for high-throughput ab-initio calculations