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.
N -doped graphene for electrocatalytic O _2 and CO _2 reduction
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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.