Interaction between catalyst and support. 2. low coverage of Co and Ni at the alumina surface
Article Abstract:
The full-potential linearized augmented plane-wave density-functional theory method was employed for investigating the electronic and geometric structure of (alpha)-Al2O3 (0001) surface with and without adsorbed cobalt (Co) and nickel (Ni) atoms. The calculations show that the surface levels, which affect the surface geometry and electronic properties, could be caused due to the unsaturated surface bonds.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
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Interaction between catalyst and support. 3. metal agglomeration on the silica surface
Article Abstract:
Nucleation, clustering, and multilayer growth of metals on oxide surfaces are examined using calculations of energies and optimum structures of Co and Ni on a silica surface. The calculations suggest that a clean siloxane surface of silica does not provide a strong enough adhesive force for higher coverages of Co and Ni metals.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
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- Abstracts: C-C bond scission in ethane hydrogenolysis. Interaction between catalyst and support. 1. Low coverage of Co and Ni at the silica surface
- Abstracts: Cluster and periodic DFT calculations of MgO/Pd(CO) and MgO/Pd(CO)2 surface complexes. Role of surface defects in the activation of supported metals: a quantum-chemical study of acetylene cyclotrimerization on Pd1/MgO