Objective The project focuses on the application of computational chemistry to the design and modeling of sustainable catalysts for water oxidation. This is a key technology for the development of solar fuel devices, which, thanks to the production of hydrogen from water and sunlight, will reduce the present dependence on oil and gas supplies. The project is targeted at the main challenges of water oxidation catalysis: high activity, robustness, sustainability and modularity. A group of known catalysts, some of them assembled to photosensitizers, will be studied in detail by using state-of-the-art methods. These include DFT and TDDFT methods used in combination with implicit and explicit solvation models. Advanced tools like the AFIR (Artificial Force Induced Reaction) method and linear-scaling DFT calculations on large molecular systems will be also used. The reaction mechanisms will be determined for both productive and unproductive (deactivation) pathways. The excited states and the UV-VIS spectra of the photosensitizers attached to the catalysts will be also explored. The knowledge acquired in these studies will be exploited to design catalysts showing higher performance. These new systems will be tested in silico and developed in the laboratory by means of collaborations with experimental groups. The project funds will be used to provide the applicant with a researcher contract of four years. This will guarantee the execution of the project and improve the permanent integration prospects of the researcher at the host institution. Fields of science natural scienceschemical scienceselectrochemistryelectrolysisnatural scienceschemical sciencescatalysisengineering and technologyenvironmental engineeringenergy and fuels Programme(s) FP7-PEOPLE - Specific programme "People" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013) Topic(s) FP7-PEOPLE-2013-CIG - Marie-Curie Action: "Career Integration Grants" Call for proposal FP7-PEOPLE-2013-CIG See other projects for this call Funding Scheme MC-CIG - Support for training and career development of researcher (CIG) Coordinator UNIVERSITETET I OSLO EU contribution € 100 000,00 Address PROBLEMVEIEN 5-7 0313 Oslo Norway See on map Region Norge Oslo og Viken Oslo Activity type Higher or Secondary Education Establishments Administrative Contact Line Altern Halvorsen Valbø (Mrs) Links Contact the organisation Opens in new window Website Opens in new window Total cost No data
