High-throughput screening of transition metal doping and defect engineering on single layer SnS<sub>2</sub> for the water splitting hydrogen evolution reaction
Ruixin Xu, Tingting Bo, Shiqian Cao, Nan Mu, Yanyu Liu, Mingyan Chen, Wei Zhou
Abstract
The HER activity of SnS 2 nanosheet with transition metal doping and S vacancy defect was screened through DFT calculations. The modified p z band center combining with a new descriptor φ is proposed to predict the HER activity.
Topics & Concepts
NanosheetDopingVacancy defectMaterials scienceTransition metalWater splittingHydrogenMetalThroughputChemical physicsNanotechnologyPhysical chemistryCrystallographyChemistryOptoelectronicsCatalysisComputer scienceMetallurgyPhotocatalysisWirelessOrganic chemistryBiochemistryTelecommunicationsElectrocatalysts for Energy ConversionAdvanced Photocatalysis TechniquesChalcogenide Semiconductor Thin Films