CO Adsorption on a TiO₂ Surface
This application shows the interaction of carbon monoxide with rutile.
An answer is given to the question whether CO binds with the carbon or the oxygen molecule to the surface.
A comparison of the total energies of the two calculations reveals that CO binds with the C atom to the Ti atom of a TiO₂ (110) surface.
As can be seen from a quick analysis of the geometry the Ti-C bond distance is slightly shorter than the Ti-O bond, which illustrates the stronger bonding of Ti with carbon rather than the oxygen atom of the CO molecule.
Full Version (pdf):
Search
Learn more about ...
- Effect of Impurity and Alloying Elements on Zirconium (Zr) Grain Boundary Strength and Iodine Adsorption, Dissociation, and Diffusion from First-Principles Computations
- Ab initio thermodynamics of oxide surfaces: O₂ on Fe₂O₃ (0001)
- Crystal Chemistry and Electronic Structure of the Metallic Lithium Ion Conductor, LiNiN
- Integrated Experimental− Theoretical Investigation of the Na-Li−Al−H System
- Lattice dynamics of skutterudites: Inelastic x-ray scattering on CoSb₃
- Ab Initio thermodynamic and elastic properties of alkaline-earth metals and their hydrides
- Temperature-dependent diffusion coefficients from ab initio computations: Hydrogen, deuterium, and tritium in nickel
- Superconductivity in Novel Ge-Based Skutterudites: {Sr,Ba}Pt₄Ge₁₂
- Atomic structure determination of the 3C -SiC(001) c(4×2) surface reconstruction: Experiment and theory
- Threefold Increase in the Young’s Modulus of Graphite Negative Electrode during Lithium Intercalation