43 citations · 44 across the 5 of their papers we have counts for
5 papers
Reconstruction-Dependent Imaging, Reactivity and Local Reduction of the CeO(100) surface
Kyungmin Kim, Manuel González Lastre, Estefanía Fernández-Villanueva +7
The possibility of mapping the local reactivity and reduction state to the atomic structure of chemically active oxide surfaces opens new avenues for further understanding of catal…
Open-Shell Molecules as Sensitive Probes of Spin-Orbit-Controlled Surface Electronic Structure
Solange Mariel Di Napoli, Alexei Nefedov, María Andrea Barral +5
Open-shell molecules are highly sensitive probes of correlated oxide surfaces because their partially occupied frontier orbitals strongly amplify subtle changes in adsorbate-substr…
Near-surface Defects Break Symmetry in Water Adsorption on CeO(111)
Oscar Custance, Manuel González Lastre, Kyungmin Kim +7
Water interactions with oxygen-deficient cerium dioxide (CeO) surfaces are central to hydrogen production and catalytic redox reactions, but the atomic-scale details of how def…
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…
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…