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20022025
most citedVibrational Frequencies of Cerium Oxide-Bound CO: A Challenge for Conventional DFT Methods

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cond-mat.mtrl-sci2025

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

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 r…