COMP 73 |
| We are working on a design for a biological fuel cell based on a plant chloroplast. One of the problems is to design an electrode to be inserted in the stroma, which will compete with FNR for electrons from reduced ferredoxin. On the theory side, calculations have been carried out of the electronic coupling matrix element Hif for electron transfer from reduced ferredoxin to FAD and to cluster models of the Au 111 surface. We conclude, based on Hif2, that a gold electrode is ~9 times less efficient as an electron acceptor than FAD. It is also likely that the gold surface is even less efficient when orientation effects are considered. By contrast a gold surface covered by a mercaptopyridene SAM is predicted to be efficient both in orienting the ferredoxin and in electron transfer with properties similar to the FAD moity of FNR. We have confirmed these predictions by cyclic voltammetry studies. |
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Bold Predictions in Theoretical Chemistry: A Poster Session in Honor of One of the Boldest, Bill Goddard, on the Occasion of his 70th Birthday
7:30 PM-9:30 PM, Sunday, August 19, 2007 BCEC -- Exhibit Hall - B2, Poster
Division of Computers in Chemistry |