A DFT study of the adsorption energy and electronic interactions of the SO<sub>2</sub> molecule on a CoP hydrotreating catalyst
Daniel Bahamón, Malathe Khalil, Abderrezak Belabbes, Yasser Al Wahedi, Lourdes F. Vega, Kyriaki Polychronopoulou
Abstract
The adsorption energy and electronic properties of sulfur dioxide (SO<sub>2</sub>) adsorbed on different low-Miller index cobalt phosphide (CoP) surfaces were examined using density functional theory (DFT).
Topics & Concepts
HydrodesulfurizationAdsorptionCatalysisSulfurMoleculeChemistrySulfur dioxideChemical engineeringInorganic chemistryMaterials sciencePhysical chemistryOrganic chemistryEngineeringCatalysis and Hydrodesulfurization StudiesThermal and Kinetic AnalysisIndustrial Gas Emission Control