Eliminating Delocalization Error to Improve Heterogeneous Catalysis Predictions with Molecular DFT + U.
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DOI: 10.1021/acs.jctc.1c01178
Abstract: Approximate semilocal density functional theory (DFT) is known to underestimate surface formation energies yet paradoxically overbind adsorbates on catalytic transition-metal oxide surfaces due to delocalization error. The low-cost DFT + U approach only improves surface… read more here.
Keywords: dft; molecular dft; surface formation; metal ... See more keywords