The influence of the Hubbard U parameter in simulating the catalytic behaviour of cerium oxide.

The seemingly unique redox and oxygen storage properties of cerium oxide (ceria) lead to broad practical application. However, the theoretical treatment of ceria can be troublesome due to the localised nature of the f-electrons and the self-interaction error associated with Density Functional Theory (DFT). DFT + U has been a widely used method to correct for these errors when probing specific physical material properties.