Professor, Distinguished Scholar and Director
Understanding complex systems at the molecular level is important but difficult using experiments alone. Computer simulations based on fundamental physical and chemical principles can complement experiments and provide new insights into the behavior of these systems. My research program is centered on the investigation of the molecular processes that govern materials processing and catalytic properties with applications in clean energy and sustainable development. State-of-the-art theoretical methods combined with molecular simulations are employed in our research.
B.S., Tianjin University, 1985
M.S., Tianjin University, 1988
Ph.D., Tianjin University, 1991
Postdoc, Copenhagen University, 1991-1994
Postdoc, University of Cambridge, 1994-1999
Research Scientist, University of Virginia, 1999-2003
University Level Outstanding Scholar Excellence Award, 2018.
ACS Midwest Award, 2018.
College of Science Scholar Excellence Award, 2017.
Zhao, Y.; Wang, H.; Han, J.; Zhu, X. & Ge, Q. “Active Site Ensembles Enabled C−C Coupling of CO2 and CH4 for Acetone Production”, J. Phys Chem. C. 122, 9570-9577 (2018).
Yuan, H.; Zhu, X.; Han, J.; Wang, H. & Ge, Q. “Rhenium-promoted Selective CO2 Methanation on Ni-based Catalyst”, J. CO2 Utilization, 26, 8-18 (2018).
Tang, M. & Ge, Q. Mechanistic Understanding on Oxygen Evolution Reaction on γ-FeOOH (010) in Alkaline Solution Based on DFT Computational Study, Chin. J. Catal. 38, 1621-1628 (2017).
Liu, D.; Li, G.; Yang, F.; Wang, H.; Han, J.; Zhu, X. & Ge, Q. Competition and Cooperation of Hydrogenation and Deoxygenation Reactions during Hydrodeoxygenation of Phenol on Pt(111), J. Phys. Chem. C, 121, 12249–12260 (2017).
Zhao, Y.; Cui, C.; Han, J.; Wang, H.; Zhu, X. & Ge, Q. Direct C-C Coupling of CO2 and the Methyl Group from CH4 Activation Through Facile Insertion of CO2 into Zn-CH3 σ-bond, Am. Chem. Soc., 138, 10191-8 (2016).
Cui, C.; Han, J.; Zhu, X.; Liu, X.; Wang, H. & Ge, Q. Promotional Effect of Surface Hydroxyls on Electrochemical Reduction of CO2 over SnOx/Sn Electrode, J. Catal. 343, 257-265 (2016).
Li, G.; Han, J.; Wang, H.; Zhu, X. & Ge, Q. Role of Dissociation of Phenol in Its Selective Hydrogenation on Pt(111) and Pd(111), ACS Catal. 5, 2009-16 (2015).
Zhang, Z.; Tang, M.; Wang, Z.-T.; Xia, Y.; Park, K. T.; Lyubinetsky, I.; Dohnalek, Z. & Ge, Q. Imaging of Formaldehyde Adsorption and Diffusion on TiO2(110), Top. Catal. 58, 103-113 (2015).
Ye, J.; Liu, C.-j.; Mei, D. & Ge, Q. Methanol Synthesis from CO2 Hydrogenation over a Pd4/In2O3 Model Catalyst: A Combined DFT and Kinetic Study, Catal. 317, 44-53 (2014).
Ye, J. Liu, C.J. ; Me, D. & Ge, Q. Active Oxygen Vacancy Site for Methanol Synthesis from CO2 Hydrogenation on In2O3(110): A DFT Study. ACS Catal. 2013, 3. 1296-1306.
Xu, L. & Ge, Q. Effect of defects and dopants in graphene on hydrogen interaction in graphene-supported NaAlH4. Inter. J. Hydrogen Energy, 2013, 38, 3670-3680.