Final Report: Theoretical Studies of Oxygen Reduction and Proton Transfer in SOFCs and Nerve Agents on Selected Surfaces

Final Report: Theoretical Studies of Oxygen Reduction and Proton Transfer in SOFCs and Nerve Agents on Selected Surfaces Report Title Using theoretical and computational chemistry methods, we have studied the oxygen reduction and proton transfer in molten carbonate salts related to solid oxide fuel cells, and adsorption of nerve agents of sarin on surfaces of CaO, graphene and graphane. The mechanism of oxygen reduction through CO52and CO42is confirmed for the first time by DFT. It was found the proton has very good mobility in molten carbonate salts with activation energy of ~8.0 kcal/mol, which agrees with the value measured by experiment. For sarin on the selected surfaces, its polarized phosphate region as Lewis-base acts as the binding agent. The binding energy ranges from 2.4-13.2 kcal/mol at the level of CI, showing relative weak interactions with the surfaces. (a) Papers published in peer-reviewed journals (N/A for none) Enter List of papers submitted or published that acknowledge ARO support from the start of the project to the date of this printing. List the papers, including journal references, in the following categories: