Simulating excited states in metal organic frameworks: from light-absorption to photochemical CO<sub>2</sub> reduction-Reference-Cited by-同舟云学术

Simulating excited states in metal organic frameworks: from light-absorption to photochemical CO₂ reduction

Published:2023 Issue:22 Volume:4 Page:5388-5419
ISSN:2633-5409
Container-title:Materials Advances
language:en
Short-container-title:Mater. Adv.

Author:

Ingham Michael¹^ORCID,Aziz Alex²,Di Tommaso Devis³^ORCID,Crespo-Otero Rachel¹^ORCID

Affiliation:

1. Department of Chemistry, University of College London, 20 Gordon Street, London, WC1H 0AJ, UK

2. Advanced Institute for Materials Research (WPI-AIMR), Tohoku University, Sendai, 9808577, Japan

3. Department of Chemistry, School of Physical and Chemical Sciences, Queen Mary University of London, London, E1 4NS, UK

Abstract

Quantum chemical simulations have shed light on the complex photochemical processes occurring within metal–organic frameworks. This perspective explores the computational techniques used to describe the excited states of MOFs, considering molecular, periodic, and embedding models.

Funder

Royal Society

Leverhulme Trust

Engineering and Physical Sciences Research Council

Horizon 2020 Framework Programme

Publisher

Royal Society of Chemistry (RSC)

Subject

General Materials Science,Chemistry (miscellaneous)

Link

http://pubs.rsc.org/en/content/articlepdf/2023/MA/D3MA00518F

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