FURI | Spring 2019

Understanding Kinetics of Surface Reactions Involved in Thermochemical Water Splitting With Doped Ceria-Rich Surfaces by use of First Principles Methods and Transition State Theory

Recently it has been experimentally determined that Zirconium (Zr) doped Ceria surfaces promote redox reactions associated with Thermochemical Water Splitting (TWS) while other dopants like Gadolinium (Gd) and Praseodymium (Pr) do not. Researchers intend to determine the fundamental kinetics behind these reactions using ab intio calculations and transition state theory. It has been determined that the TWS redox reaction is surface limited and that Zr aids in lowering the reaction barrier. Researchers intended to calculate the transition sates for different barriers in the TWS reaction process to prove why Zr over Gd and Pr promotes TWS.