CO adsorption on MnO(100): Experimental benchmarks compared to DFT

•Benchmark experimental adsorption energies obtained for CO on MnO(100).•CO binds weakly to MnO(100) terraces, and more strongly at defects.•PBE functional predicts an unrealistic substrate reconstruction upon CO adsorption.•+U with vdW corrections predicts CO energies within experimental error on t...

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Veröffentlicht in:	Surface science 2021-05, Vol.707 (C), p.121808, Article 121808
Hauptverfasser:	Chen, Han, Cox, David F.
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorption Carbon monoxide Damping Density functional theory Desorption High temperature Manganese oxides Monolayers Reconstruction Simulation Surface chemistry Transition metal oxides
Online-Zugang:	Volltext
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