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• W2090648736 abstract "Adsorption of CO(2) on the rutile(110) surface was investigated using dispersion-corrected density functional theory and scanning tunneling microscopy (STM). On the oxidized surface the CO(2) molecules are found to bind most strongly at the five-fold coordinated Ti sites adopting tilted or flat configurations. The presence of bridging oxygen defects introduces two new adsorption structures, the most stable of which involves CO(2) molecules bound in tilted configurations at the defect sites. Inclusion of dispersion corrections in the density functional theory calculations leads to large increases in the calculated adsorption energies bringing these quantities into good agreement with experimental data. The STM measurements confirm two of the calculated adsorption configurations." @default.
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• W2090648736 date "2011-03-10" @default.
• W2090648736 modified "2023-10-13" @default.
• W2090648736 title "CO2 adsorption on TiO2(110) rutile: Insight from dispersion-corrected density functional theory calculations and scanning tunneling microscopy experiments" @default.
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• W2090648736 doi "https://doi.org/10.1063/1.3561300" @default.
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