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Structure of copper centers in zeolite-mordenite at the activation stage according to XAFS and computer modelling data
Russian version
Sukharina G. B. 1, Gladchenko-Djevelekis Ya. N. 1, Ermakova A. M. 1, Kulaev K. D.1, Pryadchenko V. V. 1, Ponosova E. E. 1, Babayants A.S. 1, Avakyan L. A. 1, Bugaev L. A. 1
1Southern Federal University, Rostov-on-Don, Russia
Email: gbsukharina@sfedu.ru, ygl@sfedu.ru, aleker@sfedu.ru, kulaev@sfedu.ru, vvpryadchenko@sfedu.ru, ponosova@sfedu.ru, babaiants@sfedu.ru, laavakyan@sfedu.ru, bugaev@sfedu.ru
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The results of the investigation on the local structure of copper centers in mordenite-type zeolites obtained by solid-phase ion exchange were presented. The location of probable models of copper centers in the mordenite-type zeolite framework for the most significant stage of the catalytic cycle, oxygen activation, was established and the features of 3D-models of the copper's near environment at the studied stage of the catalytic cycle were determined using a complex technique combining computer modelling with machine learning elements and X-ray absorption spectroscopy XAFS. Keywords: zeolites, copper centers, oxygen activation, XAFS, computer modelling, DFT.
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