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CAMP Seminar: Challenges in Computational Materials Spectroscopy for Energy Conversion and Storage

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CAMP Seminar by Ismaila Dabo (Penn State Materials Science and Engineering)
24 September 2013 from 3:30 PM to 5:00 PM
339 Davey Laboratory
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(814) 777-3450
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Many advances in the understanding and design of nanomaterials have been enabled by spectroscopic methods of increasing spatial and temporal resolution. In electrochemistry, spectroscopy has delivered insight into the processes involved in harvesting, converting, and storing energy. In support to experiment, much progress has been achieved in the simulation of spectroscopic phenomena to shed light into energy conversion at the molecular scale. This understanding is critical to the nanoengineering of electrochemical cells, batteries, dye-sensitized solar cells and water-splitting photosystems. This talk will highlight the predictive performance of novel quantum and multiscale computational approaches in describing spectroscopic experiments in the infrared to ultraviolet range. This remarkable performance fosters dialogue between experiment and theory to interpret complex spectroscopic data. The first study presented addresses the infrared sum-frequency-generation (SFG) spectroscopy of the chemical mechanisms at the origin of the tolerance of fuel‐cell electrodes to poisoning. The influence of the electrode voltage on adsorbed species in analyzing infrared electrochemical experiments will be explained. A second example studies the photoluminescence (PL) of heavy‐metal dyes to clarify the role of ligand functionalization on the phosphorescence and sensitizing properties of these charge‐transfer complexes. A third example focuses on the simulation of ultraviolet photoelectron spectroscopy (UPS) experiments to probe donor and acceptor electronic levels in semiconducting nanomaterials, thereby accessing band alignment at photovoltaic junctions and photoelectrode surfaces.