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

Prof. Dr. Rossitza Pentcheva

Project B4 will provide theoretical understanding and identify trends in the catalytic activity within a series of transition metal oxides as a function of structural motifs, chemical composition, surface morphology and imperfections based on density functional theory calculations. Electronic correlations beyond the local density approximation will be taken into accounts to model oxidation processes on surfaces of different crystallographic orientations or defects to unravel the energetics of adsorbates and intermediates. A specific goal is to correlate these with the structural and electronic properties.

Scientific staff

Name Phone E-Mail
Achim Füngerlings +49 203 379 2261 E-Mail
Yuman Peng +49 203 379 2261 E-Mail
Shohreh Rafiezadeh   E-Mail