Extended Lagrangian quantum molecular dynamics with an electrode bias shows solvent-mediated outer-sphere O2 reduction at high bias and adsorbed inner-sphere reduction at low bias in a proof-of-concept simulation.
In PEM Fuel Cell Electrocatalysts and Catalyst Layers: Fundamentals and Applications; Zhang, J., Ed.; Springer London: London, 2008; pp 89--134
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Modeling Reactions on the Solid-Liquid Interface With Next Generation Extended Lagrangian Quantum-Based Molecular Dynamics
Extended Lagrangian quantum molecular dynamics with an electrode bias shows solvent-mediated outer-sphere O2 reduction at high bias and adsorbed inner-sphere reduction at low bias in a proof-of-concept simulation.