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Published in 2022 at "Journal of chemical theory and computation"
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…
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Keywords:
dft;
molecular dft;
surface formation;
metal ... See more keywords