Projects / Programmes
Fizikalna kemija heterogenih sistemov (Slovene)
January 1, 1999
- December 31, 2003
Code |
Science |
Field |
Subfield |
1.04.00 |
Natural sciences and mathematics |
Chemistry |
|
1.08.00 |
Natural sciences and mathematics |
Control and care of the environment |
|
Code |
Science |
Field |
P400 |
Natural sciences and mathematics |
Physical chemistry |
P410 |
Natural sciences and mathematics |
Theoretical chemistry, quantum chemistry |
P401 |
Natural sciences and mathematics |
Electrochemistry |
P260 |
Natural sciences and mathematics |
Condensed matter: electronic structure, electrical, magnetic and optical properties, supraconductors, magnetic resonance, relaxation, spectroscopy |
B600 |
Biomedical sciences |
Surgery, orthopaedics, traumatology |
B700 |
Biomedical sciences |
Environmental health |
Researchers (11)
Organisations (1)
no. |
Code |
Research organisation |
City |
Registration number |
No. of publicationsNo. of publications |
1. |
0106 |
Jožef Stefan Institute |
Ljubljana |
5051606000 |
90,649 |
Abstract
Despite the fact that many important technological processes depend on reactions taking place on solid surfaces, the underlying mechanisms are often incompletely understood. This research programme is centred on investigations of physico-chemical parameters of equilibrium systems and on chemical and electrochemical processes on solid surfaces.
We plan to improve and/or develop methodologies for studying the reaction mechanisms of catalytic systems. The modern methods of quantum chemistry (ab initio molecular orbital and density functional theory) will be applied together with a combined classical and quantum chemical approach, based on multipole expansion embedding. The main concern in the theoretical treatment of surface processes will be to provide a reliable description of the metal surface, by applying the cluster, embedded cluster or slab models. As a model system, the interaction of oxygen and CO with the surface of platinum single crystals will be studied. The approach from first principles can treat each reaction site on the surface individually, and thus provide the physico-chemical quantities for a particular site, resulting in identification of reaction centres. This study will gradually be extended to other transition metals like Rh, Pd, Ir, Ag, Cu and Ni. Their oxidative and reductive catalytic activities towards CO, NO, CO2 and N2O will be considered and compared.
An understanding of electrochemical processes on solid surfaces is essential in solving the demanding technological problems which arise in anticorrosion coatings, electrochemical engineering, electrocatalysis, electrochemical sensors, fuel cells, etc.. Our programme is focused on the electrochemical processes of corrosion and passivation. Technologically relevant materials will be considered, including stainless steel, titanium and cobalt alloys, copper alloys and various hard and protective coatings. The first three alloys are of special interest as they are used in manufacturing orthopaedic implants. A combination of electrochemical, electroanalytical and surface analytical methods will be used to study corrosion and passivation, in order to provide information on reaction products, either on the surface or dissolved in solution.
Adsorption of radon and its decay products to solid surfaces in the environment, as well as to the surfaces of the airways of the respiratory system, is the crucial parameter in assessing radiation doses due to inhalation of these alpha emitters. Our research is oriented mainly towards improving measuring techniques, and to modification of methods of assessing dose. The former will use detectors for radon, decay products, equilibrium factor, unattached fraction and size distribution. Radon transport in soil will also be studied, with respect to its effect on radiation doses and as a potential earthquake precursor. The results of these studies can readily be transferred to applications through the activities of the Radon Centre.
Most important scientific results
Final report
Most important socioeconomically and culturally relevant results
Final report