A New Paradigm for Materials Discovery and Development for Lower Temperature and Isothermal Thermochemical H2 Production

Principal Investigator: Jonathan Scheffe

Sponsor: US Department of Energy

Start Date: October 1, 2019

End Date: December 31, 2022

Amount: $999,589

Abstract

 In this project we aim to use high-throughput computational screening, coupled with experimental characterization, DFT techniques and thermodynamic modeling to identify novel and efficient second generation thermochemical redox materials that operate isothermally or near isothermally below 1400 °C. We predict that we can improve performance (i.e. increase efficiency and decrease operating temperature) using identified materials compared to the state of the art material, ceria, by operating at high pO2 (> 10-6 atm) and perturbing the system from equilibrium with either rapid changes in pressure or temperature (only small deviations, or “near” isothermal) or a combination of the two, using engineered structures (e.g. porous scaffolds) that afford enhanced surface driven kinetics without requiring bulk heating and cooling. We aim to leverage the expertise of University of Florida faculty from Mechanical Engineering and Aerospace Engineering (Jonathan Scheffe) and Materials Science Engineering (Juan Nino and Simon Phillpot) alongside four DOE HydroGEN nodes.