Background
Education
School of Chemical Engineering, Purdue University, Postdoctoral Researcher (2013 - present)
Department Chemie, Technische Universität München, Garching, Bavaria, Germany, Ph.D. (2008 - 2012)
Department of Chemistry, Zhejiang University, Hangzhou, Zhejiang, China, Master (2006 - 2008)
Department of Chemistry, Zhejiang University, Hangzhou, Zhejiang, China, Bachelor (2002 - 2006)
Awards
2008 Excellent Master Student of Zhejiang Province
2007 Chu Kochen award
2006 Excellent Undergraduate Student and Excellent Bachelor Thesis
Project Description
Exploration of heterogeneous catalyst reaction mechanisms is of fundamental importance in improving known catalysts or designing new catalysts. In order to gain more understanding of the interactions between dispersed catalysts and the support, my research focuses on the water-gas shift (WGS) reaction over supported metal catalysts as a model system. This reaction, in which carbon monoxide and water are converted to carbon dioxide and hydrogen, is of practical importance in Fischer-Tropsch synthesis, syngas production, methanol synthesis, and the heterogeneous catalysis of biomass. In this project, a model system, including support (oxide) and metal catalyst (Au), was built with the periodic slab approach. Alternatively, a metal cluster over oxide surface model could be built via genetic algorithm based global optimizations. By leading to the development of a thorough understanding of the atomic-scale details of these relationships, the project will not only contribute to a practical understanding of reactions directly involving WGS, but will also produce fundamental insights that will be applicable to many other catalytic processes involving supported metal nanoparticles.
Selected Publications
- Z.-J. Zhao, L.V. Moskaleva, N. Rösch, Ring-opening reactions of methylcyclopentane over M (M = Pd, Pt, Rh, and Ir) catalysts: A mechanistic study from first-principles calculations, ACS Catal. 2013, 3, 196
- Z.-J. Zhao, L.V. Moskaleva, N. Rösch, Formation of n-hexane from methylcyclopentane via a metallacyclobutane intermediate at step sites of Pt surfaces: Mechanism from first-principles calculations , J. Catal. 2013, 299, 146
- Z.-J. Zhao, L.V. Moskaleva, N. Rösch, Tuning the selectivity for methylcyclopentane ring-opening reactions over Pt catalysts: A mechanistic study from first-principle calculations , J. Catal. 2012, 285, 124
- Z.-J. Zhao, L.V. Moskaleva, H.A. Aleksandrov, D. Basaran, N. Rösch, Ethylidyne Formation from Ethylene over Pt(111): A mechanistic Study from First-Principle Calculations , J. Phys. Chem. C 2010, 114, 12190
- Z.-J. Zhao, Q. Wang, L. Zhang, T. Wu, Structured Water and Water-Polymer Interactions in Hydrogels of Molecularly Imprinted Polymers , J. Phys. Chem. B 2008, 112, 7515
Complete publication list please visit: http://www.researcherid.com/rid/C-8965-2009