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NN potentials map gold–water ORR paths
Equivariant neural-network potentials drive nanosecond metadynamics showing associative ORR on Au(100) in which *OOH is reduced to two *OH, with a ~0.3 eV barrier.
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What reaction was simulated at the gold–water interface?
The oxygen reduction reaction (ORR).
Source: Neural network potentials for accelerated metadynamics of oxygen reduction kinetics at Au-water interfaces · DOI · quote verified
Which ML architecture supplied the potential?
PaiNN, an equivariant graph neural network.
Source: Neural network potentials for accelerated metadynamics of oxygen reduction kinetics at Au-water interfaces · DOI · quote verified
How were training structures chosen?
Active learning with CUR matrix decomposition from MD/MetaD.
Source: Neural network potentials for accelerated metadynamics of oxygen reduction kinetics at Au-water interfaces · DOI · quote verified
Which ORR mechanism did metadynamics support?
The associative pathway via *OOH.
Source: Neural network potentials for accelerated metadynamics of oxygen reduction kinetics at Au-water interfaces · DOI · quote verified
What happens to *OOH instead of *O + *OH?
It is reduced to two *OH with neighboring water.
Source: Neural network potentials for accelerated metadynamics of oxygen reduction kinetics at Au-water interfaces · DOI · quote verified
What barrier was estimated for O2 to hydroxyls?
About 0.3 eV.
Source: Neural network potentials for accelerated metadynamics of oxygen reduction kinetics at Au-water interfaces · DOI · quote verified
How long were production metadynamics runs?
2.5 ns with Langevin dynamics.
Source: Neural network potentials for accelerated metadynamics of oxygen reduction kinetics at Au-water interfaces · DOI · quote verified
What DFT setup labeled the data?
PBE with D3 dispersion, 350 eV cutoff.
Source: Neural network potentials for accelerated metadynamics of oxygen reduction kinetics at Au-water interfaces · DOI · quote verified
Why use path collective variables?
To search the ORR path automatically without pre-choosing every elementary step.
Source: Neural network potentials for accelerated metadynamics of oxygen reduction kinetics at Au-water interfaces · DOI · quote verified
What gold facet and solvent model were used?
Au(100) with explicit water (tens of H2O).
Source: Neural network potentials for accelerated metadynamics of oxygen reduction kinetics at Au-water interfaces · DOI · quote verified