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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…
cond-mat.mtrl-sci2020★ 43 cited
Vibrational Frequencies of Cerium Oxide-Bound CO: A Challenge for Conventional DFT Methods
Pablo G. Lustemberg, Philipp Pleßow, Yuemin Wang +5
In ceria-based catalysis, the shape of the catalyst particle, which determines the exposed crystal facets, profoundly affects its reactivity. The vibrational frequency of adsorbed…