Efficient exploration of transition-metal decorated MXene for carbon monoxide sensing using integrated active learning and density functional theory
Kajjana Boonpalit, Jiramet Kinchagawat, Chanatkran Prommin, Sarana Nutanong, Supawadee Namuangruk
Abstract
as the optimal TM@MXene candidates with promising CO sensing performance regarding the screening criteria of recovery time, surface stability, charge transfer, and sensitivity to CO. The proposed AL framework can be extended for property finetuning in the combinatorial chemical space.
Topics & Concepts
Carbon monoxideDensity functional theoryTransition metalMaterials scienceMetalCarbon fibersPipeline (software)Active carbonChemical engineeringNanotechnologyChemistryComputer scienceComputational chemistryComposite numberOrganic chemistryCatalysisComposite materialEngineeringMetallurgyWaste managementProgramming languageMXene and MAX Phase MaterialsAdvanced Memory and Neural Computing2D Materials and Applications