Tunning the optical properties of a photocatalytic metal–organic framework by means of molecular modelling
Manuel A. Treto‐Suárez, Yoan Hidalgo‐Rosa, Karel Mena Ulecia, Dayán Páez-Hernández, Bryan D. Koivisto, Ximena Zárate, Eduardo Schott
Abstract
A theoretical-computational protocol was performed to understand the optical properties, the substituent effect, and the deactivation mechanisms of a photocatalytic MOF.
Topics & Concepts
ChemistryPhotocatalysisSubstituentMetal-organic frameworkMetalProtocol (science)NanotechnologyPhysical chemistryOrganic chemistryCatalysisAlternative medicinePathologyMaterials scienceAdsorptionMedicineMetal-Organic Frameworks: Synthesis and ApplicationsAdvanced Photocatalysis TechniquesAdvanced Nanomaterials in Catalysis