Theoretical Understanding and Trends in Reactivity of Transition Metal Oxides: Role of Structural Patterns and Control of Electronic State (B04)

• Subject Area: Theoretical Chemistry: Molecules, Materials, Surfaces ; Theoretical Condensed Matter Physics
• Term: since 2018
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 388390466

Project B04 investigates systematically, based on DFT calculations with an on-site Hubbard term and beyond, the catalytic trends in the OER and alcohol oxidation reaction at spinel and perovskite surfaces with different crystallographic orientation, termination and reaction sites. Primary goal is to establish correlations between the energetics of adsorbates and intermediates and the underlying structural and electronic properties and to identify potential active sites. In the second funding period the computational studies are expanded towards multisite mechanisms, the effect of solvation and magnetic order as well as the role of hydroxide formation on the catalytic activity.

• DFG Programme: CRC/Transregios
• Subproject of: TRR 247: Heterogeneous Oxidation Catalysis in the Liquid Phase – Mechanisms and Materials in Thermal, Electro-, and Photocatalysis
• Applicant Institution: Ruhr-Universität Bochum
• Project Head: Professorin Dr. Rossitza Pentcheva