Exploring the chemical design space of metal–organic frameworks for photocatalysis
Beatriz Mouriño, Sauradeep Majumdar, Xin Jin, Fergus Mcilwaine, Joren Van Herck, Andres Ortega‐Guerrero, Susana García, Berend Smit
Abstract
In this work, we introduce a combined DFT and machine learning approach to obtain insights into the chemical design of metal–organic framework (MOF) photocatalysts for hydrogen (HER) and oxygen (OER) evolution reactions.
Topics & Concepts
PhotocatalysisChemical spaceMetal-organic frameworkSpace (punctuation)MetalHydrogenWork (physics)Computer scienceMaterials scienceChemistryEngineeringMechanical engineeringCatalysisOrganic chemistryDrug discoveryOperating systemBiochemistryAdsorptionMetal-Organic Frameworks: Synthesis and ApplicationsMachine Learning in Materials ScienceX-ray Diffraction in Crystallography