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…