Experimental and theoretical study of hydrogen desorption process from Mn(BH4)2

Ilia A. Pankin, Alexander A. Guda, Nikolay A. Tumanov, Yaroslav Filinchuk, Kirill A. Lomachenko, Aram L. Bugaev, Sergey A. Guda, Victor V. Shapovalov, Carlo Lamberti, Alexander V. Soldatov

Résultats de recherche: Contribution à un journal/une revueArticle

Résumé

The thermal decomposition of manganese borohydride Mn(BH4)2 was studied by means of synchrotron-based X-ray absorption spectroscopy (XAS), X-ray powder diffraction (XRPD) and theoretical density functional (DFT) modeling aiming to elucidate changes of the local atomic structure upon hydrogen desorption and to determine possible decomposition reaction products. XRPD patterns indicate profound structural changes in the material above 120 °C with subsequent amorphization. DFT simulations predict the collapse of the highly porous framework structure upon hydrogen desorption and significant reduction of Mn-B and Mn-Mn interatomic distances by 19% and 41% respectively. These estimations are in a good agreement with the quantitative analysis of the X-ray absorption spectra above Mn K-edge. Based on XAS we derive possible decomposition products and reaction path. In particular, the amount of Mn metallic phase was estimated to be less than 5% after the heating up to 200 °C. Several structural models for the final state of manganese borohydride in a heating process are constructed by means of energy minimization in conjunction with evolutionary algorithms.

langue originaleAnglais
Pages (de - à)277-284
Nombre de pages8
journalJournal of alloys and Compounds
Volume735
Les DOIs
étatPublié - 25 févr. 2018

Empreinte digitale

Borohydrides
X ray absorption spectroscopy
Manganese
X ray powder diffraction
Hydrogen
Desorption
Decomposition
Industrial heating
Amorphization
X ray absorption
Synchrotrons
Reaction products
Evolutionary algorithms
Diffraction patterns
Absorption spectra
Pyrolysis
Heating
Chemical analysis

Citer ceci

Pankin, I. A., Guda, A. A., Tumanov, N. A., Filinchuk, Y., Lomachenko, K. A., Bugaev, A. L., ... Soldatov, A. V. (2018). Experimental and theoretical study of hydrogen desorption process from Mn(BH4)2. Journal of alloys and Compounds, 735, 277-284. https://doi.org/10.1016/j.jallcom.2017.11.062
Pankin, Ilia A. ; Guda, Alexander A. ; Tumanov, Nikolay A. ; Filinchuk, Yaroslav ; Lomachenko, Kirill A. ; Bugaev, Aram L. ; Guda, Sergey A. ; Shapovalov, Victor V. ; Lamberti, Carlo ; Soldatov, Alexander V. / Experimental and theoretical study of hydrogen desorption process from Mn(BH4)2. Dans: Journal of alloys and Compounds. 2018 ; Vol 735. p. 277-284.
@article{f0d3ee57b1944627b15aa714068c1361,
title = "Experimental and theoretical study of hydrogen desorption process from Mn(BH4)2",
abstract = "The thermal decomposition of manganese borohydride Mn(BH4)2 was studied by means of synchrotron-based X-ray absorption spectroscopy (XAS), X-ray powder diffraction (XRPD) and theoretical density functional (DFT) modeling aiming to elucidate changes of the local atomic structure upon hydrogen desorption and to determine possible decomposition reaction products. XRPD patterns indicate profound structural changes in the material above 120 °C with subsequent amorphization. DFT simulations predict the collapse of the highly porous framework structure upon hydrogen desorption and significant reduction of Mn-B and Mn-Mn interatomic distances by 19{\%} and 41{\%} respectively. These estimations are in a good agreement with the quantitative analysis of the X-ray absorption spectra above Mn K-edge. Based on XAS we derive possible decomposition products and reaction path. In particular, the amount of Mn metallic phase was estimated to be less than 5{\%} after the heating up to 200 °C. Several structural models for the final state of manganese borohydride in a heating process are constructed by means of energy minimization in conjunction with evolutionary algorithms.",
keywords = "Amorphization, Evolutionary algorithm, Hydrogen desorption, Manganese borohydride, Structure predictions, X-ray absorption spectroscopy",
author = "Pankin, {Ilia A.} and Guda, {Alexander A.} and Tumanov, {Nikolay A.} and Yaroslav Filinchuk and Lomachenko, {Kirill A.} and Bugaev, {Aram L.} and Guda, {Sergey A.} and Shapovalov, {Victor V.} and Carlo Lamberti and Soldatov, {Alexander V.}",
year = "2018",
month = "2",
day = "25",
doi = "10.1016/j.jallcom.2017.11.062",
language = "English",
volume = "735",
pages = "277--284",
journal = "Journal of alloys and Compounds",
issn = "0925-8388",
publisher = "Elsevier",

}

Pankin, IA, Guda, AA, Tumanov, NA, Filinchuk, Y, Lomachenko, KA, Bugaev, AL, Guda, SA, Shapovalov, VV, Lamberti, C & Soldatov, AV 2018, 'Experimental and theoretical study of hydrogen desorption process from Mn(BH4)2', Journal of alloys and Compounds, VOL. 735, p. 277-284. https://doi.org/10.1016/j.jallcom.2017.11.062

Experimental and theoretical study of hydrogen desorption process from Mn(BH4)2. / Pankin, Ilia A.; Guda, Alexander A.; Tumanov, Nikolay A.; Filinchuk, Yaroslav; Lomachenko, Kirill A.; Bugaev, Aram L.; Guda, Sergey A.; Shapovalov, Victor V.; Lamberti, Carlo; Soldatov, Alexander V.

Dans: Journal of alloys and Compounds, Vol 735, 25.02.2018, p. 277-284.

Résultats de recherche: Contribution à un journal/une revueArticle

TY - JOUR

T1 - Experimental and theoretical study of hydrogen desorption process from Mn(BH4)2

AU - Pankin, Ilia A.

AU - Guda, Alexander A.

AU - Tumanov, Nikolay A.

AU - Filinchuk, Yaroslav

AU - Lomachenko, Kirill A.

AU - Bugaev, Aram L.

AU - Guda, Sergey A.

AU - Shapovalov, Victor V.

AU - Lamberti, Carlo

AU - Soldatov, Alexander V.

PY - 2018/2/25

Y1 - 2018/2/25

N2 - The thermal decomposition of manganese borohydride Mn(BH4)2 was studied by means of synchrotron-based X-ray absorption spectroscopy (XAS), X-ray powder diffraction (XRPD) and theoretical density functional (DFT) modeling aiming to elucidate changes of the local atomic structure upon hydrogen desorption and to determine possible decomposition reaction products. XRPD patterns indicate profound structural changes in the material above 120 °C with subsequent amorphization. DFT simulations predict the collapse of the highly porous framework structure upon hydrogen desorption and significant reduction of Mn-B and Mn-Mn interatomic distances by 19% and 41% respectively. These estimations are in a good agreement with the quantitative analysis of the X-ray absorption spectra above Mn K-edge. Based on XAS we derive possible decomposition products and reaction path. In particular, the amount of Mn metallic phase was estimated to be less than 5% after the heating up to 200 °C. Several structural models for the final state of manganese borohydride in a heating process are constructed by means of energy minimization in conjunction with evolutionary algorithms.

AB - The thermal decomposition of manganese borohydride Mn(BH4)2 was studied by means of synchrotron-based X-ray absorption spectroscopy (XAS), X-ray powder diffraction (XRPD) and theoretical density functional (DFT) modeling aiming to elucidate changes of the local atomic structure upon hydrogen desorption and to determine possible decomposition reaction products. XRPD patterns indicate profound structural changes in the material above 120 °C with subsequent amorphization. DFT simulations predict the collapse of the highly porous framework structure upon hydrogen desorption and significant reduction of Mn-B and Mn-Mn interatomic distances by 19% and 41% respectively. These estimations are in a good agreement with the quantitative analysis of the X-ray absorption spectra above Mn K-edge. Based on XAS we derive possible decomposition products and reaction path. In particular, the amount of Mn metallic phase was estimated to be less than 5% after the heating up to 200 °C. Several structural models for the final state of manganese borohydride in a heating process are constructed by means of energy minimization in conjunction with evolutionary algorithms.

KW - Amorphization

KW - Evolutionary algorithm

KW - Hydrogen desorption

KW - Manganese borohydride

KW - Structure predictions

KW - X-ray absorption spectroscopy

UR - http://www.scopus.com/inward/record.url?scp=85033552505&partnerID=8YFLogxK

U2 - 10.1016/j.jallcom.2017.11.062

DO - 10.1016/j.jallcom.2017.11.062

M3 - Article

AN - SCOPUS:85033552505

VL - 735

SP - 277

EP - 284

JO - Journal of alloys and Compounds

JF - Journal of alloys and Compounds

SN - 0925-8388

ER -