Unveiling the adsorption properties of 3d, 4d, and 5d metal adatoms on the MoS2 monolayer: A DFT-D3 investigation
Rafael Costa-Amaral, Ahmad Forhat, Naidel A. M. S. Caturello, Juarez L. F. Da Silva
Topics & Concepts
Monolayervan der Waals forceChemistryTransition metalDensity functional theoryAdsorptionMetalChemical physicsBinding energyCovalent bondValence (chemistry)CrystallographyComputational chemistryPhysical chemistryAtomic physicsMoleculePhysicsCatalysisOrganic chemistryBiochemistry2D Materials and ApplicationsGraphene research and applicationsMXene and MAX Phase Materials