N<sub>2</sub> adsorption on high-entropy alloy surfaces: unveiling the role of local environments
Rafael B. Araujo, Tomas Edvinsson
Abstract
A theoretical framework and analysis are presented that can be generally used for any complex material surface where an adsorption or interaction at single sites can be modulated by the electronic structure of the local environment.
Topics & Concepts
AdsorptionAlloyMaterials scienceChemical physicsElectronic structureEntropy (arrow of time)Statistical physicsNanotechnologyThermodynamicsChemistryPhysical chemistryPhysicsComputational chemistryMetallurgyCatalytic Processes in Materials ScienceAmmonia Synthesis and Nitrogen ReductionSemiconductor materials and devices