(6j) Next Step in Computational Materials Design: Surface Properties of Metal Oxides

In the last decade, metal-oxide (MOs) based materials have found many important applications in batteries, as water-splitting catalysts or as cathodes of solid oxide fuel cells and other uses. Computationally, the bulk properties (i.e. thermodynamic stability, optical response) of these materials have already been qualitatively well captured. However, in real world situations, the processes of interest are often localized to a single site on a surface, reduced to nanostructures, or the bulk is self is altered under the contact with environment (i.e. Pourbaix Diagrams of metal-oxides). While for simple metals some of these challenges have been already addressed, the understanding of metal oxides in reduced dimensions is still in its infancy and offers great promise for future research. Especially important topics are a) types of possible surface terminations, b) relative energetic stability as function of environment, c) modification of properties due to localization and d) role of different active sites such as terraces vs. edge-sites for the process of interest.

My current post-doctoral research with Prof. Jens Nørskov (Stanford U.) and Prof. Alex Bell (UC Berkeley) already resulted in some progress in above topics. Very recently, in a series of papers, I was able to establish importance of types of surface structural motifs for water splitting activity of earth-abundant transition metal-oxides (TMOs: Fe, Co, Ni) [1,2]. As a results, I have identified highly active Fe sites in very promising mixed (Ni,Fe)OOH catalysts [2]. Currently, I continue to work on more general aspects of surface structure of TMOs. In my PhD work, I have also significantly contributed to progress of highly accurate quantum Monte Carlo methods [3,4], which serve as larger framework for widely used density functional theory and quantum chemistry.

My future research interests focus on significantly enhancing the understanding of metal-oxides in reduced dimensions.  My knowledge and experience of three classes of state-of-the-art methods: periodical DFT methods, cluster-based quantum chemistry approaches and quantum Monte Carlo methods enables me to obtain high accuracy and cross-validated results, which are necessary to tackle the challenges in materials discovery. My objective is to establish 1) multi-purpose computational electronic structure laboratory including development of more accurate but scalable methods 2) classify and characterize the types of important structural motifs occurring in reduced dimensions such as in surfaces and 3) use these findings to discover new materials with enhanced surface related properties.  

 Selected Publications (22 total, 10 first author, h-index=10):

[1] Bajdich, M.; García-Mota, M.; Vojvodic, A.; Nørskov, J. K.; Bell, A. T., J. Am. Chem. Soc. 2013, 135, 13521–13530.

[2] Friebel, D.; Louie, M.; Bajdich, M; Sanwald, K.E.; Cheng, Mu-Jeng; Cai, Y.; Sokaras,D; Alonso-Mori, R; Weng, Tsu-Chien; Davis, R; Wise, A. M.; Bargar, J.; Bell, A. T.; Lercher, J. A.; Nørskov, J. K.; Nilsson, A.: Identification of highly active Fe sites in (Ni,Fe)OOH for electrocatalytic water splitting (submitted to Nat. Chem.)

[3] Bajdich, M.; Tiago, M. L.; Hood, R. Q.; Kent, P. R. C.; Reboredo, F. A., Phys. Rev. Lett. 2010, 104, 193001.

[4]  Bajdich, M.; Mitas, L. Acta Phys. Slovaca 2009, 59, 81–168.