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Projects / Programmes source: ARIS

Fizikalna kemija heterogenih sistemov (Slovene)

Periods
January 1, 1999 - December 31, 2003
Research activity

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 
Evaluation (rules)
source: COBISS
Researchers (11)
no. Code Name and surname Research area Role Period No. of publicationsNo. of publications
1.  15723  Petra Dujmović    Researcher  2001 - 2003  81 
2.  01345  PhD Ivan Kobal  Chemistry  Head  2001 - 2003  478 
3.  18475  PhD Aleksandra Kocijan  Materials science and technology  Researcher  2001 - 2003  240 
4.  16188  PhD Anton Kokalj  Chemistry  Researcher  2001 - 2003  377 
5.  22315  PhD Tadeja Kosec  Chemistry  Researcher  2002 - 2003  333 
6.  22323  PhD Saša Kovačič  Chemistry  Researcher  2002 - 2003  19 
7.  08027  PhD Antonija Lesar  Chemistry  Researcher  2001 - 2003  121 
8.  01290  PhD Ingrid Milošev  Chemistry  Researcher  2001 - 2003  689 
9.  20826  PhD Andreja Popit  Geology  Researcher  2002 - 2003  149 
10.  19822  Barbara Svetek    Researcher  2001 - 2003  86 
11.  10968  PhD Janja Vaupotič  Chemistry  Researcher  2001 - 2003  602 
Organisations (1)
no. Code Research organisation City Registration number No. of publicationsNo. of publications
1.  0106  Jožef Stefan Institute  Ljubljana  5051606000  90,010 
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
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