We report our ab initio MD study of the stepwise reduction of NOx- species on stochiometric and defective pyrite surface under hydrothermal conditions. These processes are assumed to play important roles in the abiotic nitrogen reduction on the early Earth. The reaction steps are characterized by employing the metadynamics method. Free energy barriers of the elementary steps are determined and the underlying reaction mechanisms are identified. The role of water molecules is also analyzed and discussed in the context of the redox processes.

AIMD simulations of pyrite reactivity

248th National Meeting (2014)

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