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

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.

preprint2015arXivOpen access
Said HamadNorge C. HernandezAlex G. AzizA. Rabdel Ruiz-SalvadorSofia CaleroRicardo Grau-Crespo
cond-mat.mtrl-sciphysics.chem-ph
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Open access6 authors2 topics
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Said HamadNorge C. HernandezAlex G. AzizA. Rabdel Ruiz-SalvadorSofia CaleroRicardo Grau-Crespo

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