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Reactivity on the (110) Surface of Ceria: A GGA+U Study of Surface Reduction and the Adsorption of CO and NO2

In order to understand the adsorption of environmentally sensitive molecules onto surfaces of ceria, which is conceptually vital for developing the material’s role in catalysis, this computational paper studied surface reduction and adsorption resulting in the discovery of several novel adsorption structures. All new structures were energetically more stable than those previously reported within the literature, and these results provided new insight into the corresponding interactions involved on the surface of ceria. This paper makes an important contribution to the field at an international level, as illustrated through the variety of internationally renowned research groups who have used this work.