Advancements in computational approaches for rapid metal site discovery in carbon-based materials for electrocatalysis
Somayeh Faraji, Zhiyu Wang, Paola Lopez-Rivera, Mingjie Liu
Abstract
Computational approaches including quantum simulations, virtual high-throughput screening and machine learning accelerate the advance electrocatalysts discovery with proper accuracy and efficiency.
Topics & Concepts
ElectrocatalystVirtual screeningThroughputComputer scienceNanotechnologyDrug discoveryMaterials scienceChemistryBioinformaticsWirelessTelecommunicationsElectrochemistryBiologyElectrodePhysical chemistryMachine Learning in Materials ScienceElectrocatalysts for Energy ConversionCO2 Reduction Techniques and Catalysts