Adsorption of hydrogen, chlorine, and sulfur atoms on α-Cr2O3(0 0 0 1) surfaces: A density functional theory investigation
Source abstract
Abstract
Abstract Adsorption of atomic H, Cl, and S on the chromyl (Cr O), oxygen (O), and chromium (Cr) terminated α -Cr 2 O 3 (0 0 0 1) surfaces is investigated using density functional theory (DFT). Adsorption of H is strongest on the Cr O and O terminated surfaces. H preferably binds to O atoms of these surfaces. Adsorption of Cl and S atoms is strongest on the Cr terminated surface where the atoms preferably bond to Cr. Geometry preferences are explained by electronic structure analysis. Adsorption to Cr on the O terminated surface results in significant outward relaxation of the Cr atoms, causing significant bond breaking on the surface.
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Research context
OpenAlex topics: Advanced Photocatalysis Techniques · Catalytic Processes in Materials Science · Catalysis and Hydrodesulfurization Studies
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