Science Advances · 2024 · 82 citations · 53 references
Natural SciencesChemistryMaterials ScienceCatalysisInorganic ChemistryNanomaterialsCatalyst DesignCatalytic MechanismsNanocatalysisPhotocatalysisPhotochemistryWater OxidationCharge SeparationCovalent Organic FrameworksHalf-reactionsNanostructured PhotocatalystsPhotocatalyst DesignPhotocatalytic NanomaterialsPhotocatalytic Water OxidationSolar Energy Conversion
Photocatalytic water oxidation is a key half-reaction for various solar-to-fuel conversion systems but requires simultaneous water affinity and hole accumulation at the photocatalytic site. Here, we present the rational design and synthesis of an ionic-type covalent organic framework (COF) named tetraphenylporphyrin cobalt and cobalt bipyridine complex (CoTPP-CoBpy 3 ) COF, combining cobalt porphyrin and cobalt bipyridine building blocks as a photocatalyst for water oxidation. The good dispersibility of porous large-size (>2 micrometers) COF nanosheets (≈1.45 nanometers) facilitates local water collection; the ultrafast triplet-state charge transfer (1.8 picoseconds) and prolonged charge separation (1.2 nanoseconds) further contribute to the efficient accumulation of holes in the CoTPP moiety, leading to a photocatalytic dioxygen production rate of 7323 micromoles per gram per hour. Moreover, we have identified an end-on superoxide radical (O 2 · ) intermediate at the active site of the CoTPP moiety and proposed an electron-intermediate cascade mechanism that elucidates the synergistic coupling of electron relay (S 1 -T 1 -T 1 ′) and intermediate evolution during the photocatalytic process.
53
Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text
Natural Sciences, Chemistry, Physics +16
From molecules to solids with the DMol3 approach
B. Delley · The Journal of Chemical Physics · 2000 · 10.9K citations · Full text
Natural Sciences, Chemistry, Physics +12