Analysis of the Local Atomic Structure of the MIL-88а Metal–Organic Framework by Computer Simulation Using XANES Data


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Abstract

Experimental X-ray absorption spectra near the Fe K edge for as-synthesized MIL-88а 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.

About the authors

P. V. Medvedev

International Research Center Smart Materials

Author for correspondence.
Email: pavelmedvedev1994@gmail.com
Russian Federation, Rostov-on-Don, 344090

M. A. Soldatov

International Research Center Smart Materials

Email: pavelmedvedev1994@gmail.com
Russian Federation, Rostov-on-Don, 344090

V. V. Shapovalov

International Research Center Smart Materials

Email: pavelmedvedev1994@gmail.com
Russian Federation, Rostov-on-Don, 344090

A. A. Tereshchenko

International Research Center Smart Materials

Email: pavelmedvedev1994@gmail.com
Russian Federation, Rostov-on-Don, 344090

I. E. Gorban’

International Research Center Smart Materials

Email: pavelmedvedev1994@gmail.com
Russian Federation, Rostov-on-Don, 344090

A. G. Fedorenko

International Research Center Smart Materials

Email: pavelmedvedev1994@gmail.com
Russian Federation, Rostov-on-Don, 344090

A. V. Soldatov

International Research Center Smart Materials

Email: pavelmedvedev1994@gmail.com
Russian Federation, Rostov-on-Don, 344090

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