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Partner 5 - Uppsala Universitet


Portrait Karin Larsson Logo Uppsala University

Prof. Karin Larsson

Principal Investigator

Phone: +46 18 4713750

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Department of Chemistry

Lägerhyddsvägen 1       
75121, Uppsala       
Sweden    

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DIACAT Team Uppsala

Portrait Shuainan Zhao

Shuainan Zhao

PhD student

Phone: +46 18 4713734

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Institute presentation

The Angstrom laboratory at UU is one of Europe's most advanced laboratories for materials research with the atomic-level design of functional materials for a variety of applications, e.g., electronic, solar cells, batteries, sensors, micro mechanics, tribology and information storage. The Departmental research environment is strongly experimental with internationally recognized researchers focusing on the use and development of various vapor-phase synthesis platforms. There are also internationally renowned electrochemistry activities, including surface functionalization and modification. Prof. Karin Larsson is at present the main supervisor for 3 PhD students. The scientific focus is on interpretation, understanding and prediction of various processes/properties for solid/gas, solid/solid, as well as for solid/liquid interfaces (e.g., CVD growth, surface functionalization, electrochemical processes at interfaces, and band gap design).

 

Within predominantly WP3 and WP4, high level modelling techniques will be used for the design and optimization of the photocatalytic activity of various photocatalyst materials with respect to photoreduction of CO2. Quantum mechanical techniques based on density functional theory (DFT), hybrid quantum mechanics/interatomic potential function approach (QMMM), and time-dependent DFT (TD-DFT) will be used to study the (i) effect of surface termination on photo emission, (ii) nature of a free electron in a solvent cage, and of a trapped electron on a CO2-ion, and (iv) how this CO2-ion might react with water to form various C-containing products. Calculations will thereby provide information about geometrical structures, reaction energies with corresponding kinetics, degree of electron transfer over diamond//liquid interfaces, and information about the corresponding electron transfer rate. Ab Initio Force Field (FF) methods will be used as a pre-screening technique to generate initial configurations for more accurate quantum mechanical calculations.      

DIACAT Consortium

DIACAT consortium

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