Thermodynamic insights into strong metal–support interaction of transition metal nanoparticles on titania: simple descriptors for complex chemistry
Xing Wang, Arik Beck, Jeroen A. van Bokhoven, Dennis Palagin
Abstract
Using<italic>ab initio</italic>modelling, we demonstrate that a simple parameter – alloy formation energy – is a good descriptor of an interaction strength between metal substrates and oxide monolayers, which allows constructing structure–material–environment maps.
Topics & Concepts
Transition metalOxideSimple (philosophy)MetalMonolayerAb initioAlloyNanoparticleAb initio quantum chemistry methodsComputational chemistryChemistryMaterials scienceChemical physicsThermodynamicsNanotechnologyMoleculeMetallurgyPhysicsCatalysisOrganic chemistryPhilosophyEpistemologyMachine Learning in Materials ScienceCatalytic Processes in Materials ScienceCopper-based nanomaterials and applications