Machine learning-assisted computational screening of high-entropy alloy catalysts for HCOOH decomposition
Xin Liu, Keju Sun, Yekang Chen, Xiufang Ma, Changlin Yu, Zhenzhou Su, Hengfei He, Jianlin Lu, Hai‐Yan Su
Abstract
Machine-learning combined with DFT calculations and microkinetic modeling accelerates high-entropy alloy catalyst discovery for HCOOH decomposition.
Topics & Concepts
CatalysisDecompositionAlloyMaterials scienceChemical engineeringDensity functional theoryChemistryPhysical chemistryThermodynamicsCarbon monoxideInorganic chemistryWork (physics)Chemical decompositionCatalytic Processes in Materials ScienceMachine Learning in Materials ScienceElectrocatalysts for Energy Conversion