Реферат: The quantitative correlation between structure and activity of catalytic centres at solid surface has been performed within a suggested model. The sum of bonds lost by adjacent atoms forming an adsorption site as compared with bulk atoms is taken for evaluation the local surface imperfection, while the reaction enthalpy at that site is considered as a measure of activity. Semi-empirical calculations have revealed that surface defects provide weakly bound, but inclined to hydrogenation state of atomic nitrogen that makes the grain boundary to be the center for sustained surface wave nucleation during NO+H2 reaction on the Rh tip. The sum of lost bonds predicted for optimal catalytic center of Fe atoms in NH3 synthesis coincides with that of C7-cite as responsible for largest activity of the Fe(111) single crystal among others. The same approach can be applied to any other adsorption or catalytic process exhibiting high surface sensitivity

Библиографическая ссылка: Cholach A.R. , Matveev A.V. , Bulgakov N.N.
Surface Defects: Evaluation the Gap Between Structure and Catalytic Activity
EuropaCat-XII: 12th European Congress on Catalysis “Catalysis: Balancing the use of fossil and renewable resources” 30 Aug - 4 Sep 2015