Interaction of nitric oxide with the (1 0 0) surface of cobalt spinel nanocubes – A comprehensive DFT, atomistic thermodynamic, IR and TPD account

Applied Surface Science(2020)

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摘要
•Comprehensive analysis of NO adsorption on Co3O4 nanocubes.•Multiple surface adducts were identified and characterized.•An in depth insight into the nature of the Co-NO bond was provided.•Molecular modeling and thermodynamic predictions match IR and TPD results.
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关键词
Co3O4,Nanocrystals,Speciation,NO,Adsorption,Ab initio thermodynamics,Stability,Catalyst
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