Single site Fe on the (110) surface of γ-Al<sub>2</sub>O<sub>3</sub>: insights from a DFT study including the periodic boundary approach
Jiande Gu, Jing Wang, Jerzy Leszczyński
Abstract
bonds match this activation. This activation of O suggests the existence of an important source of the reactive O during the Fe catalytic oxidation of CO processes.
Topics & Concepts
Surface (topology)Periodic boundary conditionsBoundary (topology)Materials scienceCrystallographyChemistryPhysicsBoundary value problemGeometryMathematicsMathematical analysisQuantum mechanicsCatalytic Processes in Materials ScienceAdvanced Chemical Physics StudiesHydrogen Storage and Materials