Dissociation of ammonia on a copper surface and the effect of oxygen coadsorption: a quantum-chemical study

  title={Dissociation of ammonia on a copper surface and the effect of oxygen coadsorption: a quantum-chemical study},
  author={van de Gjcs Kerkhof and W. Biemolt and Apj Tonek Jansen and van Ra Rutger Santen},
  journal={Surface Science},
Ammonia adsorbed on Cu(110): An angle resolved x-ray spectroscopic and ab initio study
We present a study of a monolayer of ammonia (NH3) adsorbed on Cu(110) using core level spectroscopies in combination with ab initio calculations based on density functional theory. In particular,
Manipulating the reactivity of nanoscale catalysts
This thesis presents the results of three di erent projects, all with focus on heterogeneous catalysis. The rst part concerns the investigation of the structure sensitivity of the CO dissociation
Photodesorption of ammonia follows a curved reaction path. Electronic excitation of, or electron attachment to, the adsorbate molecule leads to a transition from the pyramidal ground state to an
Identifying the nature of the active sites in methanol synthesis over Cu/ZnO/Al2O3 catalysts
The authors identify the oxidation state of the zinc sites on the metallic copper particles as partially positive for an industrial Cu/ZnO/Al2O3 catalyst under high-pressure reaction conditions.
Comparative study of cluster- and supercell-approaches for investigating heterogeneous catalysis by electronic structure methods: tunneling in the reaction N + H --> NH on Ru(0001).
A comparison of model cluster calculations to a periodic supercell approach employing plane waves and density functional methods (RPBE) reveals similar barriers for reaction.


Isothermal measurements of NH3 and ND3 desorption from Cu(001)
The kinetics of NH3 and ND3 desorption from Cu(001) surface have been measured by time‐resolved electron energy loss spectroscopy. The desorption precess is observed to be characterized by
New analysis of lone-pair binding-energy shifts in photoemission from adsorbed molecules: CO and NH3 on Cu(100).
  • Bagus, Hermann
  • Chemistry, Physics
    Physical review. B, Condensed matter
  • 1986
The origin of the differential ionization potential shifts of the CO 5 and NH 3 lone pairs observed in the photoemission spectra of these molecules chemisorbed on transition-metal surfaces is identified and these differential shifts do not indicate the nature of the adsorbate-metal chemical bond; they may, however, indicate the adsorption geometry.
On the nature of the bonding of lone pair ligands to a transition metal
We report an analysis of the interaction of the closed shell, lone pair ligands CO, NH3 and PF3 with a Cu surface. The surface is represented by one and by five atom clusters. The interaction is
Size effects on adsorption energies of complex atoms and diatomic molecules on metal surfaces from small-cluster calculations
The authors present a new method for calculating binding energies of atoms and diatomic molecules chemisorbed on transition metal surfaces from cluster models. Their method relies on the separation
Density-functional approximation for the correlation energy of the inhomogeneous electron gas.
  • Perdew
  • Physics
    Physical review. B, Condensed matter
  • 1986
Numerical results for atoms, positive ions, and surfaces are close to the exact correlation energies, with major improvements over the original LM approximation for the ions and surfaces.