P. V. Medvedev, M. A. Soldatov, V. V. Shapovalov, A. A. Tereshchenko, I. E. Gorban', A. G. Fedorenko, A. V. Soldatov, “Analysis of the local atomic structure of the MIL-88a metal-organic framework by computer simulation using XANES data”, Pis'ma v Zh. Èksper. Teoret. Fiz., 2018, Volume 108, Issue 5,Pages <nobr>339

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Analysis of the local atomic structure of the MIL-88a metal-organic framework by computer simulation using XANES data

P. V. Medvedev, M. A. Soldatov, V. V. Shapovalov, A. A. Tereshchenko, I. E. Gorban', A. G. Fedorenko, A. V. Soldatov

International Research Center Smart Materials, Southern Federal University, Rostov-on-Don, Russia

Abstract: Experimental X-ray absorption spectra near the Fe $K$ edge for as-synthesized MIL-88a metal-organic framework (MIL stands for Materials Institute Lavoisier) before and after activation have been obtained and analyzed for the first time. The theoretical analysis of experimental spectra has revealed changes in the local atomic structure of iron at the desorption of water from pores of the studied material in the process of activation.

Received: 18.06.2018
Revised: 16.07.2018

DOI: 10.1134/S0370274X18170071