(6f) Transition Metal-Oxides for Sustainable Energy Conversion and Storage: The Computational Catalysis Perspective

Research Interests: The main goal of my research is to use the state-of-the-art computational methods in tandem with experiment to achieve understanding of the structure and the reaction mechanism of the most promising heterogeneous catalysts [1,2]. The largest breakthrough is needed in the catalysis of the electro-chemical water splitting, CO₂ reduction and ammonia synthesis, where the efficient, stable and earth-abundant catalysts are still to be discovered. I am especially interested in the catalytic functionality of the novel nanostructured first-row transition-metal oxides [3], which can be precisely synthesized and exhibit high level of activity and tunability. 

Teaching Interests: Core level courses Chem. E, Chemistry Physics and Material Science. Ideally envision designing my own course in either Computational heterogeneous catalysis or in the Modern approaches to computational materials design. 

[1] Bajdich, Sargent,el.al., Homogeneously-Dispersed Multi-Metal Oxygen-Evolving Catalysts, Science10.1126/science.aaf1525 (2016).

[2] Bajdich, Jaramillo, el.al., Gold-supported cerium-doped NiOx catalysts for water oxida- tion, Nature Energy10.1038/NENERGY.2016.53 (2016)

[3] Bajdich, Lauritsen, ACS Nano10.1021/acsnano.5b00158 (2015); Special Issue in Topics in Catalysis (2016); Nat. Materials (under review).