Rational design of water splitting electrocatalysts through computational insights
Mingcheng Zhang, Yu-Chang Hou, Yuzhu Jiang, Xin Ni, Yanfei Wang, Xiaoxin Zou
Abstract
molecular dynamics, are also highlighted for their ability to accelerate catalyst discovery and simulate realistic reaction conditions. Finally, we propose future research directions aimed at searching universal descriptors, expanding data sets, and integrating developing interpretable models with catalyst design.
Topics & Concepts
Oxygen evolutionWater splittingRational designCathodeHydrogen productionHydrogenMaterials scienceElectrocatalystNanotechnologyChemical engineeringCatalysisChemistryElectrochemistryElectrodePhysical chemistryEngineeringOrganic chemistryPhotocatalysisElectrocatalysts for Energy ConversionAmmonia Synthesis and Nitrogen Reduction