Theoretical calculation of hydrogen evolution reaction in two-dimensional As2X3(X=S, Se, Te) doped with transition metal atoms
Xin Zhao, Yu Yang, Yuanjun Hu, Gang Wang, Degui Wang, Yanfeng Wei, Shuxing Zhou, Jinshun Bi, Wenjun Xiao, Xuefei Liu
Topics & Concepts
Density functional theoryTransition metalDopingVacancy defectAtom (system on chip)Materials scienceHydrogenElectrocatalystGibbs free energyDiagramMetalCrystallographyChemistryPhysical chemistryComputational chemistryThermodynamicsCatalysisPhysicsMetallurgyElectrochemistryBiochemistryComputer scienceStatisticsElectrodeOrganic chemistryEmbedded systemMathematicsOptoelectronicsElectrocatalysts for Energy ConversionChalcogenide Semiconductor Thin Films2D Materials and Applications