Basal plane activation of two-dimensional transition metal dichalcogenides<i>via</i>alloying for the hydrogen evolution reaction: first-principles calculations and machine learning prediction
Yiqing Chen, Ying Zhao, Pengfei Ou, Jun Song
Abstract
Alloying induced basal plane activation of 2D cation-mixed transition metal dichalcogenides (TMDCs) for the hydrogen evolution reaction (HER) was systematically investigated using machine learning in conjunction with DFT calculations.
Topics & Concepts
Basal planeTransition metalHydrogenMetalMaterials sciencePlane (geometry)ChemistryChemical physicsNanotechnologyCrystallographyMetallurgyCatalysisGeometryMathematicsOrganic chemistryBiochemistryMachine Learning in Materials Science2D Materials and ApplicationsElectrocatalysts for Energy Conversion