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Calculation of the energy spectrum of surface oxygen on CuO by the interacting bonds method

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Abstract

Using the interacting bonds model a calculation has been made for the energy spectrum of oxygen on the CuO surface. Dissociative adsorption of oxygen can be realized in one and two-center forms with 9.2 and 60.4 kcal/mol, respectively. Intermediate values of the adsorption heats are attributed to oxygen adsorption on “induced” and “biographic” defects. The theoretically calculated energy spectrum of adsorbed oxygen is in reasonable agreement with that obtained experimentally from the dependence of isosteric heats of oxygen adsorption on the surface coverage.

Abstract

Методом взаимодействующих связей проведен расчет энергетического спектра кислорода поверхности CuO. Диссоциативная адсорбция кислорода может осуществляться в одно-и двухцентровой формах с теплотами 9,2 и 60,4 ккал/моль соответственно. Промежуточные значения теплот сорбции приписываются адсорбции кислорода на “индуцированных” и “биографических” дефектах. Теоретически рассчитанный энергетический спектр адсорбированного кислорода удовлетворитеьно согласуется с полученным экспериментально из зависимости изостерических теплот сорбции кислорода от степени заполнения поверхности.

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Bulgakov, N.N., Aleksandrov, V.Y. & Popovskii, V.V. Calculation of the energy spectrum of surface oxygen on CuO by the interacting bonds method. React Kinet Catal Lett 4, 473–478 (1976). https://doi.org/10.1007/BF02078640

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  • DOI: https://doi.org/10.1007/BF02078640

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