Center for Molecular Modeling - I. Nevjestic

Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach

alexander — Wed, 08 Nov 2017 12:46:42 +0000

A.E.J. Hoffman, L. Vanduyfhuys, I. Nevjestic, J. Wieme, S.M.J. Rogge, H. Depauw, P. Van der Voort, H. Vrielinck, V. Van Speybroeck

Journal of Physical Chemistry C

122, 5, 2734-2746

2018

Abstract

In this work mid-infrared (mid-IR), far-IR, and Raman spectra are presented for the distinct (meta)stable phases of the flexible metal-organic framework MIL-53(Al). Static density functional theory (DFT) simulations are performed allowing for the identification of all IR active modes, which is unprecedented in the low-frequency region. A unique vibrational fingerprint is revealed, resulting from aluminum-oxide backbone stretching modes, which can be used to clearly distinguish the IR spectra of the closed- and large-pore phases. Furthermore, molecular dynamics simulations based on a DFT description of the potential energy surface enable to determine the theoretical Raman spectrum of the closed- and large-pore phases for the first time. An excellent correspondence between theory and experiment is observed. Both the low-frequency IR and Raman spectra show major differences in vibrational modes between the closed- and large-pore phases indicating changes in lattice dynamics between the two structures. In addition, several collective modes related to the breathing mechanism in MIL-53(Al) are identified. In particular, we rationalize the importance of the trampoline-like motion of the linker for the phase transition.

Open Access version available at UGent repository

Gold Open Access

DOI

http://dx.doi.org/10.1021/acs.jpcc.7b11031

Private attachment

published.pdf

Understanding the breathing behavior of the flexible metal-organic framework MIL-53(Al) using computational vibrational spectroscopy

alexander — Mon, 06 May 2019 08:03:24 +0000

A.E.J. Hoffman, L. Vanduyfhuys, I. Nevjestic, J. Wieme, S.M.J. Rogge, H. Depauw, P. Van der Voort, H. Vrielinck, V. Van Speybroeck

ISBN/ISSN:

Poster

Conference / event / venue

MOFSIM2019

Ghent, Belgium

Wednesday, 10 April, 2019 to Friday, 12 April, 2019

Understanding the breathing behavior of the flexible metal-organic framework MIL-53(Al) using computational vibrational spectroscopy

alexander — Mon, 06 May 2019 08:01:02 +0000

A.E.J. Hoffman, L. Vanduyfhuys, I. Nevjestic, J. Wieme, S.M.J. Rogge, H. Depauw, P. Van der Voort, H. Vrielinck, V. Van Speybroeck

ISBN/ISSN:

Poster

Conference / event / venue

Computational spectroscopy: bridging theory and experiment

Como, Italy

Sunday, 9 September, 2018 to Friday, 14 September, 2018

Understanding the breathing behavior of the flexible metal-organic framework MIL-53(Al) using computational vibrational spectroscopy

alexander — Mon, 06 May 2019 07:58:10 +0000

A.E.J. Hoffman, L. Vanduyfhuys, I. Nevjestic, J. Wieme, S.M.J. Rogge, H. Depauw, P. Van der Voort, H. Vrielinck, V. Van Speybroeck

ISBN/ISSN:

Poster

Conference / event / venue

Ab initio modeling in solid state chemistry

Torino, Italy

Sunday, 2 September, 2018 to Friday, 7 September, 2018

Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach

alexander — Fri, 26 Jan 2018 08:38:00 +0000

A.E.J. Hoffman, L. Vanduyfhuys, I. Nevjestic, S.M.J. Rogge, J. Wieme, P. Van der Voort, H. Vrielinck, V. Van Speybroeck

ISBN/ISSN:

Poster

Conference / event / venue

MolSim 2018

Amsterdam, The Netherlands

Thursday, 11 January, 2018

Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach

jelle — Sun, 29 Oct 2017 21:46:37 +0000

A.E.J. Hoffman, L. Vanduyfhuys, I. Nevjestic, J. Wieme, S.M.J. Rogge, H. Depauw, P. Van der Voort, H. Vrielinck, V. Van Speybroeck

ISBN/ISSN:

Poster

Conference / event / venue

EUROMOF 2017

Delft, The Netherlands

Monday, 30 October, 2017

Computational and experimental characterization of the structural and vibrational degrees of freedom of covalent organic frameworks

wim — Wed, 08 Mar 2017 10:28:11 +0000

Combining experimental and computational research to investigate the properties of Metal-Organic Frameworks

wim — Thu, 30 Jun 2016 08:24:23 +0000

A.E.J. Hoffman

Master of Science in Engineering Physics

2017

Supervisors

Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. H. Vrielinck

Combining experimental and computational research to investigate the properties of Metal-Organic Frameworks

wim — Mon, 07 Mar 2016 10:28:04 +0000