MODELING OF DEHYDRATION AND DEHYDROGENATION IN ZIRCONIA WITH ANION IMPURITY
The present work is devoted to research of influence anion impurity (B, C, N, O, F, Ne) on binding energy of hydrogen of hydroxyl group of bridge type on surface zirconia nanocrystal particle and energy of dehydration molecule of water of bridge type with its surface. The analysis of results quantum-mechanical modelling of processes dehydrogenation and dehydration is carried out within the framework of the theory of the SPD-connected systems.
KeywordsPhosphorus Zirconia Hydroxyl Boron Dehydration
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