Electronic structure of porphyrin-based metal-organic frameworks and their suitability for solar fuel production photocatalysis

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Hamad, S., Hernandez, N. C., Aziz, A., Ruiz-Salvador, A. R., Calero, S. and Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719 (2015) Electronic structure of porphyrin-based metal-organic frameworks and their suitability for solar fuel production photocatalysis. Journal of Materials Chemistry A, 3 (46). pp. 23458-23465. ISSN 0959-9428 doi: 10.1039/C5TA06982C

Abstract/Summary

Metal-organic frameworks (MOFs) can be exceptionally good catalytic materials thanks to the presence of active metal centres and a porous structure that is advantageous for molecular adsorption and confinement. We present here a first-principles investigation of the electronic structure of a family of MOFs based on porphyrins connected through phenyl-carboxyl ligands and AlOH species, in order to assess their suitability for the photocatalysis of fuel production reactions using sunlight. We consider structures with protonated porphyrins and those with the protons exchanged with late 3d metal cations (Fe2+, Co2+, Ni2+, Cu2+, Zn2+), a process that we find to be thermodynamically favorable from aqueous solution for all these metals. Our band structure calculations, based on an accurate screened hybrid functional, reveal that the bandgaps are in a favorable range (2.0 to 2.6 eV) for efficient adsorption of solar light. Furthermore, by approximating the vacuum level to the pore center potential, we provide the alignment of the MOFs’ band edges with the redox potentials for water splitting and carbon dioxide reduction, and show that the structures studied here have band edges positions suitable for these reactions at neutral pH.

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Item Type	Article
URI	https://reading-clone.eprints-hosting.org/id/eprint/44373
Item Type	Article
Refereed	Yes
Divisions	Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
Uncontrolled Keywords	Metal-organic frameworks, porphyrin, photocatalysis, density functional theory
Publisher	Royal Society of Chemistry
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Funders:	Royal Society	The sponsoring bodies who contributed funding for the creation of this item. Example: NERC Example: The Royal Society of Chemistry A pick list of funders may appear as you type in the funder's name in full or as an acronym. Select a correct match to complete the field or type in a new entry in full. For new entries, the full name is preferred.
Projects:	Ab initio design of photocatalytic MOFs via screening of hypothetical frameworks Funded by: Royal Society (IE30840 - £11,750) Local Lead (PI): Ricardo Grau-Crespo 1 January 2014 - 31 December 2015	Click Add to select your project (received at Reading) from an autocomplete list.

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Date Deposited:	23 Oct 2015 13:13	Date item deposited into CentAUR
Last Modified:	23 Jun 2024 05:30	Date item last modified

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