Assessing Vibrational Frequencies of CO Adsorbed on Cerium Oxide Surfaces Using SCAN and r2SCAN Functionals
Alexander Contreras-Payares; Pablo G. Lustemberg; M. Verónica Ganduglia-Pirovano · 2025 · arXiv
WASTE classifies this as Negative / Null Result Report · AI classification, approximate
The study found no significant effect — useful as a negative control or null benchmark for your own design.
Abstract (excerpt)
The vibrational frequency of carbon monoxide (CO) adsorbed on ceria-based catalysts serves as a sensitive probe for identifying exposed surface facets, provided that experimental reference data on well-defined single-crystal surfaces and reliable theoretical assignments are available. Previous studies have shown that the hybrid DFT approach using the HSE06 functional yields good agreement with experimental observations, whereas the generalized gradient approximation (GGA) with PBE+U does not. In this work, we assess the performance of different exchange-correlation functionals by comparing the
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Metadata source: arXiv