Role of quantum-size effects in the dehydrogenation of CH<sub>4</sub> on 3d TM<sub><i>n</i></sub> clusters: DFT calculations combined with data mining
Karla F. Andriani, Priscilla Felício-Sousa, Felipe Orlando Morais, Juarez L. F. Da Silva
Abstract
Adsorption modes identified by clustering algorithms for CH 4 adsorption on TM n clusters.
Topics & Concepts
DehydrogenationCluster analysisCatalysisAdsorptionQuantumDensity functional theoryQuantum chemicalChemistryPhysicsMaterials scienceComputational chemistryCrystallographyPhysical chemistryComputer scienceQuantum mechanicsMoleculeOrganic chemistryMachine learningInorganic Fluorides and Related CompoundsQuantum, superfluid, helium dynamicsAdvanced Chemical Physics Studies