A Comprehensive Overview of Active Sites of fcc-Co Nanoparticles and Their Role in CO SplittingA DFT Study
When modeling catalytically active sites in fcc metal nanoparticles (NPs), most theoretical studies often rely on just a handful of low-index surfaces, which might lead to overlooking surface sites that are important in the reaction. In this work, we identify 13 distinct types of low-coordinated sit...
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2025
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