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The sulfur fixation mechanisms of COS and SO2 on perfect and defect surfaces of CaO (001) investigated by DFT combined with XPS

Yong Li, Huiqing Guo, An Yan, Tong Shi, Yanqiu Lei, Fenrong Liu

2025Applied Surface Science6 citationsDOI

Topics & Concepts

X-ray photoelectron spectroscopySulfurChemistryMaterials scienceComputational chemistryCrystallographyChemical engineeringOrganic chemistryEngineeringCatalytic Processes in Materials ScienceGas Sensing Nanomaterials and SensorsIndustrial Gas Emission Control
The sulfur fixation mechanisms of COS and SO2 on perfect and defect surfaces of CaO (001) investigated by DFT combined with XPS | Litcius