Computational characterization of competing energy and electron transfer states in bimetallic donor-acceptor systems for photocatalytic conversion.

ABSTRACT: The rapidly growing interest in photocatalytic systems for direct solar fuel production such as hydrogen generation from water splitting is grounded in the unique opportunity to achieve charge separation in molecular systems provided by electron transfer processes. In general, both photoinduced and catalytic processes involve complicated dynamics that depend on both structural and electronic effects. Here the excited state landscape of metal centered light harvester-catalyst pairs is explored using density functional theory calculations. In weakly bound systems, the interplay between structural and electronic factors involved can be constructed from the various mononuclear relaxed excited states. For this study, supramolecular states of electron transfer and excitation energy transfer char

SUBMITTER: Fredin LA 

PROVIDER: S-EPMC5181788 | biostudies-literature | 2016 Sep

REPOSITORIES: biostudies-literature