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On the Electronic and Optical Properties of Metal-Organic Frameworks: Case Study of MIL-125 and MIL-125-NH2

21 January 2020, Version 1
Working Paper
This content is an early or alternative research output and has not been peer-reviewed by Cambridge University Press at the time of posting.

Abstract

The photoactive MIL-125 and MIL-125-NH$_{2}$ Metal-Organic Frameworks (MOFs), despite a very similar crystalline structure, exhibit different optically behaviour. Luminescence in MIL-125 decays in about 1 ns while for its amino counterpart the lifetime of the charge-carriers is at least one order of magnitude larger. The origin of this difference is the key element for understanding the photocatalytic behaviour of MIL-125-NH2 when associated with active nanoparticles, behaviour that is completely absent in MIL-125. By performing advanced
ab-initio electronic structure calculations, we find that charge-carriers interact differently in the two MOFs with subsequent effects on the luminescence lifetimes and their catalytic performances. To confirm the predictions of our model we synthesized a novel material in the MIL-125 family, MIL-125-NH2-[10%](OH)2, and confirm that our theory correctly predicts a faster decay compared to MIL-125-NH2.

Keywords

Metal Organic Frameworks (MOFs)
Electronic Structure Calculations
luminescence decay times
photocatalysis

Supplementary materials

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Description
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Title
MIL Si
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Now Published

On the Electronic and Optical Properties of Metal–Organic Frameworks: Case Study of MIL-125 and MIL-125-NH2 [opens in a new tab]
Gloria Capano, Francesco Ambrosio, Stavroula Kampouri, Kyriakos C. Stylianou, Alfredo Pasquarello, Berend Smit journal article
The Journal of Physical Chemistry C , Volume 124, Issue 7
Online publication date: Jan 24, 2020

Version History

Jan 21, 2020 Version 1

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The content is available under CC BY NC ND 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv.11656494.v1
D O I: 10.26434/chemrxiv.11656494.v1 [opens in a new tab]

Funding

Swiss National Science Foundation
141828
NCCR MARVEL: Materials’ Revolution: Computational Design and Discovery of Novel Materials (phase I)
https://app.dimensions.ai/details/grant/grant.5236120 [opens in a new tab]
Swiss National Science Foundation, Ambizione Energy Grant n.PZENP2_166888
Swiss National Supercomputing Center (CSCS) under grant number s879
Korean-Swiss Science and Technology Programme’ (KSSTP) grant no. 162130 of the Swiss National Science Foundation (SNSF)

Author’s competing interest statement

the authors have no conflict of interests.

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