About the research

Theoretical calculations will be used to identify catalysts that make it possible to reduce N2 and HNBH electrochemically at ambient temperature and pressure for the production of fertilizer and renewable energy carrier, respectively. The applicant and co-workers have recently obtained promising results from calculations of electrochemical reduction of N2 into ammonia, NH3. These results are promising but call for more calculations on various possible catalysts and activation energy barriers for different mechanisms as well as thermodynamic stability of intermediates. Two different mechanisms will be studied: (1) adsorbed H-atoms react with adsorbed N2Hx (x = 0, 1) and NHx (x = 0, 1, 2) species, and (2) a solvated proton reacts directly with adsorbed N2Hx and NHx species and an electron at the electrode surface. A new computational method for treating proton-electron transfer reactions developed by the applicant and his co-workers in the context of hydrogen formation will be applied to the N2 reduction and the rate of ammonia vs. hydrogen formation will be determined. Calculations on bimetallic alloys with various surface morphologies will be carried out in order to find better catalyst to reduce the overpotential and increase the amount of ammonia vs. hydrogen gas. The same methodology will be used to study the mechanism of HNBH reduction to form ammonia borane, H3NBH3, in an electrochemical cell. The project involves collaboration with scientists at a new research institute at Stanford/SLAC directed by Prof. Nørskov.

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