Three lectures were given at the important international conference EUROCORR-2011 in Stockholm (Sweden), i.e.: (1) "Computational approaches towards explaining the corrosion inhibition mechanism of benzotriazole on copper" (COBISS.SI-ID 25020711), (2) "Chemistry of the interaction between azole corrosion inhibitors and metal surfaces" (COBISS.SI-ID 25020967), and (3) "Is the analysis of molecular electronic structure of corrosion inhibitors sufficient to predict the trend of their inhibition performance" (COBISS.SI-ID 25021223). The scope of these lectures was to present our theoretical approach aimed at understanding corrosion inhibition of metals with organic corrosion inhibitors. In fact, it is a combined theoretical and experimental approach, where we used electrochemical and surface analytical techniques and extensive quantum-mechanical simulations based on density functional theory. The purpose is to gain a deeper insight into the inhibitory mechanism at the atomic level. In this context, we investigated three corrosion inhibitors for copper, namely: benzotriazol (BTAH), 3-amino-1,2,4-triazole (ATA) and 1-hydroxy-benzotriazol (BTAOH). We were able to determine the physico-chemical factors that contribute the most to the excellent inhibition efficiency of BTAH inhibitor. Its superior inhibition characteristics were attributed to the ability to form a strong N-Cu chemical bonds in its deprotonated form. BTAH also displays the most pronounced tendency to form intermolecular aggregates, such as, [BTA-Cu]n polymeric complex, which further contributes to the stability of the protective layer on the surface. In the second lecture we showed how azole-type corrosion inhibitors interact with different types of metal surfaces (the nature of inihibitor-metal chemical bonds is very sensitive to the type of metal), while in the third lecture we underlined some weaknesses and inconsistencies in the "traditional" theoretical treatment of corrosion inhibitors on the basis of quantum-chemical calculations.
B.03 Paper at an international scientific conference
COBISS.SI-ID: 25020711The project leader, dr. Anton Kokalj, was awarded the Pregl Award for important scientific achievements in the field of chemistry and related sciences in 2012. He received the award for important scientific achievements in the field of physical chemistry that are associated with theoretical studies of physico-chemical processes on the surfaces of transition metals and the development of software for graphical display of crystal- and molecular-structures and for the analysis of results of molecular simulations. His basic research is closely related to important technological processes in the fields corrosion inhibition and heterogeneous catalysis and are as such very important for future industrial applications.
E.01 National awards
COBISS.SI-ID: 5013786We presented two lectures at the important international conference EUROCORR-2012 in Istanbul (Turkey), i.e, (1) "Adsorption of triazole, benzotriazole, and naphthotriazole on copper" (COBISS.SI-ID 26105127) and (2) "Does benzotriazole deprotonate on copper surfaces?" (COBISS.SI-ID 26105383), where we presented our latest research. The first lecture was based on the results of molecular modeling and electrochemical experiments, where we analyzed the relation between the adsorption properties of azole molecules and their corrosion inhibition efficiency for copper. In the case of triazole, benzotriazole and naphthotriazole, we showed that both adsorption properties and corrosion inhibition efficiencies improve with increasing size of the inhibitor molecules. Similarly, the relation between the strength of adsorption bonding and inhibition efficiency was established also in the case of imidazole, triazole, and tetrazole corrosion inhibitors. In the second lecture, we showed that triazoles (benzotriazoles) and tetrazoles are active against corrosion of copper in their deprotonated molecular forms, while imidazole is active in the neutral form.
B.03 Paper at an international scientific conference
COBISS.SI-ID: 26105127The project leader, dr. Anton Kokalj, was invited by the CSIRO (Commonwealth Scientific and Industrial Research Organisation, Materials Science and Engineering Division) to a two-week professional visit. The invitation was due to the high-profile scientific publications and conference lectures of the project team members at EUROCORR-2011 and EUROCORR-2012 conferences that resulted from the current research project. The project team members first met the CSIRO scientists on these two conferences. Dr. Kokalj visited a group led by prof. dr. Ivan Cole, which is active in the field of multiscale modeling of corrosion and its inhibition. Their models are able to bridge many orders of magnitude, from kilometers to micrometers, and now they intend to extend the model down to the nanometer scale. Dr. Kokalj was therefore invited, as an expert on molecular modeling, to visit CSIRO and explore opportunities for collaboration. The expressed intention is that in the near future the cooperation is formalized in the form of a joint application to the international project. During the visit, dr. Kokalj delivered two lectures entitled: (1) "Molecular simulations of corrosion inhibitors: are they of any use?" (COBISS.SI-ID 26583591) and (2) "Molecular modeling of corrosion inhibitors: understanding their interaction with metal surfaces" (COBISS.SI-ID 26583847).
B.05 Guest lecturer at an institute/university
COBISS.SI-ID: 26583847