Understanding the hydrogen evolution reaction activity of doped single-atom catalysts on two-dimensional GaPS4 by DFT and machine learning
Tianyun Liu, Xin Zhao, Xuefei Liu, Wenjun Xiao, Zijiang Luo, Wentao Wang, Yuefei Zhang, Jincheng Liu, Jincheng Liu
Topics & Concepts
CatalysisAtom (system on chip)SolvationMaterials scienceDopingImplicit solvationHydrogenHydrogen atomMolecular dynamicsChemical physicsComputational chemistryChemistryPhysical chemistryNanotechnologyComputer scienceMoleculeOptoelectronicsOrganic chemistryAlkylEmbedded systemElectrocatalysts for Energy ConversionMachine Learning in Materials ScienceFuel Cells and Related Materials