Computational analysis of the defect chemistry of ceria

Abstract

One of the most important issues facing humanity is the impending threat of climate change. In order to combat the rising levels of atmospheric pollutants, many new technologies are being developed to alleviate the strain on the ecosystem. Ceria (Ce02) is an important material for a variety of applications, from catalysts that remove harmful chemical from the atmosphere, to fuel cells, a highly efficient and environmentally friendly form of energy production. Due to its importance for these technologies, a detailed description of the chemistry Ce02 would prove highly beneficial for explaining current experimental observations and highlighting new avenues for future research. The main aim of this work is to utilise computational chemistry techniques to gain a detailed understanding on how defects influence and define the chemistry of Ce02, and to ascertain methods for improving the function of Ce02 based materials.