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• W2334300215 abstract "We examined computationally the adsorption of CO on various sites of (111) facets of the model clusters Pt79 and Pt225 with the semilocal exchange–correlation functionals PBE, TPSS, and M06L as well as their corresponding hybrid DFT variants PBE0, TPSSh, and M06. The adsorption of CO molecules on Pt(111) is a well-known challenge for the Kohn–Sham DFT approach because one has to treat adequately the electronic structure of the metallic moiety and simultaneously control the self-interaction in the adsorbate. Indeed, in the context of the so-called CO puzzle, hybrid DFT methods do not appear to be beneficial." @default.
• W2334300215 created "2016-06-24" @default.
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• W2334300215 creator A5030851245 @default.
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• W2334300215 date "2015-04-16" @default.
• W2334300215 modified "2023-09-23" @default.
• W2334300215 title "Assessment of Hybrid Density Functionals for the Adsorption of Carbon Monoxide on Platinum Model Clusters" @default.
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• W2334300215 doi "https://doi.org/10.1021/acs.jpca.5b01803" @default.
• W2334300215 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25876734" @default.
• W2334300215 hasPublicationYear "2015" @default.
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