A future source of renewable energy is artificial photosynthesis (AP), which replicates the natural process of photosynthesis by capturing solar photons and converting carbon dioxide and water into energy-dense fuels. Heterobinuclear units (HBNUs) are possible light absorbers consisting of oxo-bridged heterobimetallic centers bonded to a silica network. These units create a metal-to-metal charge transfer state when excited by absorption of visible light. The efficiency of electron transfer to other device components is limited to the metals’ absorption and thus geometry, but earlier experimental EXAFS results lacked information about the geometry relationship of the silica network to the metal centers. Graph theoretical models captured possible silica structures and how HBNUs bond to silica nanoparticles by calculating the likelihood of finding a structure in actual material using density functional theory to identify the energy of each molecular graph. Predicted experimental IR observations in the presence of probe moieties were also computed. Zirconium-cobalt and titanium-cobalt HBNUs bonded to silica rings and nanoparticles demonstrate trends in preferred bonding orientations.

Quantum chemical models of heterobinuclear units on silica surfaces

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.