The         critical missing link for solar energy conversion into         inexpensive electricity         and/or chemical fuel is the development of robust and efficient         photocatalytic materials.         Computational inverse design, when informed by experimental         feedback from         synthesis, spectroscopy and electrochemical measurements, can         provide         understanding and guidelines for design and optimization of new         materials. Such         methods can be applied to a versatile class of materials         developed by         functionalization of nanocrystalline metal oxide particles.         Covalent attachment         provides a �handle� to immobilize a wide range of functional         groups to manipulate         the optical, electronic and reactivity properties of metal oxide         nanocrystals.         Due to the wide range of possibilities, however, it is essential         to identify classes         of promising structural motifs based on fundamental         understanding of         structure/function relations. In this talk we present         computational inverse         design methodologies and we apply them to the design of         chromophore linkers in         conjunction with structural and functional characterization         based on synthesis,         X-ray diffraction, spectroscopy and electrochemistry of polyoxotitanates         nanocrystalline particles.

Material inverse design problem: Lifting the roadblocks to solar energy conversion

244th National Meeting (2012)

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