Energy-based descriptors for photo-catalytically active metal–organic framework discovery-Reference-Cited by-同舟云学术

Energy-based descriptors for photo-catalytically active metal–organic framework discovery

Published:2020 Issue:8 Volume:8 Page:4473-4482
ISSN:2050-7488
Container-title:Journal of Materials Chemistry A
language:en
Short-container-title:J. Mater. Chem. A

Author:

Fumanal Maria¹²³⁴⁵^ORCID,Capano Gloria¹²³⁴⁵,Barthel Senja¹²³⁴⁵^ORCID,Smit Berend¹²³⁴⁵^ORCID,Tavernelli Ivano⁶⁷⁵

Affiliation:

1. Laboratory of Molecular Simulation

2. Institut des Sciences et Ingénierie Chimiques, Valais

3. Ecole Polytechnique Fédérale de Lausanne (EPFL)

4. Sion

5. Switzerland

6. IBM Research Zurich

7. 8803 Rüschlikon

Abstract

A high-throughput screening protocol based on cost-effective computations of light absorption and photo-redox capabilities is proposed to discover promising photo-catalytically active metal–organic frameworks.

Funder

École Polytechnique Fédérale de Lausanne

National Center of Competence in Research Materials’ Revolution: Computational Design and Discovery of Novel Materials

Publisher

Royal Society of Chemistry (RSC)

Subject

General Materials Science,Renewable Energy, Sustainability and the Environment,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2020/TA/C9TA13506E

Reference87 articles.

1. Hybrid porous solids: past, present, future

2. Methane storage in flexible metal–organic frameworks with intrinsic thermal management

3. Selective gas adsorption and separation in metal–organic frameworks

4. Applications of metal–organic frameworks in heterogeneous supramolecular catalysis

5. Engineering Metal Organic Frameworks for Heterogeneous Catalysis

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