The science and technology of catalysis is particularly important at this time due to the energy and environmental challenges facing society. Research in the 1990s, showing surprising activity of Au nanoparticles, has largely motivated a search for new catalytic materials on the nanoscale with properties that are different from their bulk counterparts. Another significant factor in the development of new catalysts has been the growth of computing power and improvements in theoretical methods to help understand experiments at the atomic scale and to provide guidelines for catalyst design. Experiments, demonstrating the high activity of nanoparticle catalysts, have inspired the development of theoretical methods for calculating reaction mechanisms and screening for new catalysts. Iterating between theory and experiment is a promising strategy for understanding nanoparticle catalysis and reducing the cost of the development cycle for new catalysts.
Our group tightly collaborate with experiment group lead by Prof. Richard Crooks at UT Austin, where dendrimer-encapsulated nanoparticles (DENs), as a model system are synthesized and characterized at atomic level for direct comparison with theory. Summarized by the figure above, our collaboration leads to refinement of the theory and the prediction of better nanoparticle electrocatalyst candidates. This in turn leads to the next generation of more active electrocatalysts that can be used for a wide variety of applications. Detailed review of our work has been presented in the following two papers:
1. R. M. Anderson, D. F. Yancey, L. Zhang, S. T. Chill, G. Henkelman, and R. M. Crooks, A Theoretical and Experimental Approach for Correlating Nanoparticle Structure and Electrocatalytic Activity, Acc. Chem. Res. 48 1351-1357 (2015). DOI
2. L. Zhang, R. M. Anderson, R. M. Crooks, and G. Henkelman, Correlating Structure and Function of Metal Nanoparticles for Catalysis, Surf. Sci. 640 65-72 (2015). DOI