Hydrogen Production from Water by Photosynthesis System I for Use as Fuel in Energy Conversion Devices (a.k.a. Understanding Photosystem I as a Biomolecular Reactor for Energy Conversion)

Report No. ARL-TR-6904
Authors: Cynthia A. Lundgren, David Baker, Barry Bruce, Maggie Hurley, Amy K. Manocchi, Scott Pendley, and James Sumner
Date/Pages: April 2014; 37 pages
Abstract: In this program we have developed a solid-state device with an immobilized Photo System I (PSI) to generate H2 from H2O. We used a three-prong approach, which includes: (1) genetic engineering of PSI to remove or modify specific regions to enable coupling of the PSI active site and electrode surface and improve electron transfer to PSI through modifications to cytochrome, and increase PSI packing and minimize dead space on surfaces by monomerizing PSI: (2) self- or assistedassembly of PSI onto various engineered electrode surfaces using self-assembled monolayers (SAMs) and redox polymers and their photo-/electrochemistry; and (3) computational analysis of PSI and proposed modifications to optimize surface binding and electron transfer. The computational approach incorporates coarse- and fine-grained docking to study protein-protein and protein-surface interactions; coarse-grained (CG) molecular dynamics (MD) for extended studies of the PSI complex; all atom (AA) molecular dynamics to study thermal relaxation of the PSI complex and protein-protein interactions; and quantum mechanics (QM) to study electron transport phenomenon.
Distribution: Approved for public release
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Last Update / Reviewed: April 1, 2014