Gas-phase errors in computational electrocatalysis: a review
Ricardo Urrego‐Ortiz, Santiago Builes, Francesc Illas, Federico Calle‐Vallejo
Abstract
In this review we show how DFT gas-phase errors affect computational models of electrocatalytic reactions.
Topics & Concepts
ElectrocatalystGas phasePhase (matter)Affect (linguistics)Computational modelComputer scienceChemistryAlgorithmElectrochemistryPsychologyPhysical chemistryElectrodeOrganic chemistryCommunicationElectrocatalysts for Energy ConversionCO2 Reduction Techniques and CatalystsMachine Learning in Materials Science