Adsorption of single Cu atoms at differently stabilized polar ZnO surfaces: An ab initio study
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Summary
The adsorption of a single Cu atom on the polar ZNO(0001) and ZnO(0001) surfaces was investigated by means of highly accurate wave function based ab initio methods.
- Type
- article
- Published
- 2008-10-01
- Cited by
- 12
- References
- 63
- OpenAlex
- https://openalex.org/W18548524
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:39872539
Keywords
Geography
References
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- On the Issue of the Active Site and the Role of ZnO in Cu/ZnO Methanol Synthesis Catalysts
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- Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I
- FTIR studies of dynamic surface structural changes in Cu-based methanol synthesis catalysts
- A quantum chemical study of zinc oxide, copper/zinc oxide, cuprous oxide, and cupric oxide clusters and carbon monoxide chemosorption on zinc oxide(0001), copper zinc oxide(0001), and copper/zinc oxide(0001) surfaces
- STM study of Cu growth on the ZnO(1010) surface
- Energy‐adjusted ab initio pseudopotentials for the first row transition elements
- Electronic Population Analysis on LCAO–MO Molecular Wave Functions. II. Overlap Populations, Bond Orders, and Covalent Bond Energies
- Junction effect interactions in methanol synthesis catalysts
- The stability of ionic crystal surfaces
- Ab initio cluster calculations for the absorption energies of F and F+ centers in bulk ZnO.
- Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr
- Note on open shell restricted SCF calculations for rotation barriers about C-C double bonds: Ethylene and allene
- Atomic-scale properties of low-index ZnO surfaces
- The chemical modification seen in the Cu/ZnO methanol synthesis catalysts
- Cu films on a Zn-terminated ZnO(0001) surface: structure and electronic properties
- Ultrathin metal films and particles on oxide surfaces: structural, electronic and chemisorptive properties
- Density-functional study of Cu atoms, monolayers, films, and coadsorbates on polar ZnO surfaces
Cited by
- The method of local increments for the calculation of adsorption energies of atoms and small molecules on solid surfaces. Part I. A single Cu atom on the polar surfaces of ZnO.
- Treatment of delocalized electron transfer in periodic and embedded cluster DFT calculations: The case of Cu on ZnO (10 1¯ 0)
- Cu/ZnO nanocatalysts in response to environmental conditions: surface morphology, electronic structure, redox state and CO2 activation.
- ONIOM study of dissociated hydrogen and water on ZnO surface
- From 1D and 2D ZnO nanostructures to 3D hierarchical structures with enhanced gas sensing properties.
- The presence of a (1 × 1) oxygen overlayer on ZnO(0001) surfaces and at Schottky interfaces
- Method of local increments for the calculation of adsorption energies of atoms and small molecules on solid surfaces. 2. CO/MgO(001).
- Bimetallic Nickel–Cobalt Nanosized Layers Supported on Polar ZnO Surfaces: Metal–Support Interaction and Alloy Effects Studied by Synchrotron Radiation X-ray Photoelectron Spectroscopy
- Ab initio thermodynamic study on two-dimensional atomic nucleation on ZnO polar surfaces
- Orientation-dependent chemistry and band-bending of Ti on polar ZnO surfaces.
- Active Sites of Cu/ZnO-Based Catalysts for CO2 Hydrogenation to Methanol: Part II
- ENERGY AND BONDING STATE CALCULATIONS OF ADSORBED CH 3 OH ON 2Pd/ZnO ( 1010 ) ADSORBENT SURFACE USING DENSITY FUNCTIONAL THEORY STUDY
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