Critical Role of Thermal Fluctuations for CO Binding on Electrocatalytic Metal Surfaces
Wan‐Lu Li, Christianna N. Lininger, Kaixuan Chen, Valerie Vaissier Welborn, Elliot Rossomme, Alexis T. Bell, Martin Head‐Gordon, Teresa Head‐Gordon
Abstract
site preference for all metals due to thermally induced surface distortions that preferentially favor the undercoordinated site. This study demonstrates the need to fully account for finite temperature fluctuations to make contact with the binding enthalpies from surface science experiments and electrocatalysis applications.
Topics & Concepts
Density functional theoryBinding energyMetalYield (engineering)ChemistryTransition metalElectrocatalystThermalThermodynamicsWork (physics)Dispersion (optics)Physical chemistryMaterials scienceChemical physicsComputational chemistryElectrochemistryCatalysisAtomic physicsPhysicsOrganic chemistryQuantum mechanicsElectrodeCO2 Reduction Techniques and CatalystsElectrocatalysts for Energy ConversionMachine Learning in Materials Science