Analysis of the Local Atomic Structure of the MIL-88а 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

doi:10.1134/S0021364018170083

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

Autores: Medvedev P.V.¹, Soldatov M.A.¹, Shapovalov V.V.¹, Tereshchenko A.A.¹, Gorban’ I.E.¹, Fedorenko A.G.¹, Soldatov A.V.¹
Afiliações:
1. International Research Center Smart Materials
Edição: Volume 108, Nº 5 (2018)
Páginas: 318-325
Seção: Condensed Matter
URL: https://ogarev-online.ru/0021-3640/article/view/161269
DOI: https://doi.org/10.1134/S0021364018170083
ID: 161269

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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.