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Rare earth catalysis

In this chapter, by focusing on the recent progress in the field of DFT calculations of rare earth Ce02-based materials from our own and many other groups, we present a review of the computational work in the study of rare earth catalysis. We will mainly discuss the development of the calculation methods that enable more and more accurate description of the rare earth systems and how the results obtained from these calculations can help to develop a deeper insight into the catalytic role of such unique species. [Pg.4]


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