Porphyrin-based metal-organic frameworks for solar fuel synthesis photocatalysis: band gap tuning via iron substitutions

Author:

Aziz Alex1234ORCID,Ruiz-Salvador A. Rabdel56789ORCID,Hernández Norge C.101112139ORCID,Calero Sofia56789ORCID,Hamad Said56789ORCID,Grau-Crespo Ricardo1234ORCID

Affiliation:

1. Department of Chemistry

2. University of Reading

3. Reading RG6 6AD

4. UK

5. Departamento de Sistemas Físicos

6. Químicos y Naturales

7. Universidad Pablo de Olavide

8. 41013 Seville

9. Spain

10. Departamento de Física Aplicada I

11. Escuela Técnica Superior de Ingeniería Informática

12. Universidad de Sevilla

13. 41012 Sevilla

Abstract

Computer simulations show that iron substitution at the octahedral centres of porphyrin-based metal–organic frameworks leads to optimal band structures for photocatalysis.

Funder

H2020 European Research Council

Engineering and Physical Sciences Research Council

Royal Society

Consejería de Economía, Innovación, Ciencia y Empleo, Junta de Andalucía

Ministerio de Economía y Competitividad

Publisher

Royal Society of Chemistry (RSC)

Subject

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

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