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. State-of-the-art theoretical methods combined with molecular simulations are employed in our research. Particularly, we are interested in the following projects:
a) Hydrogen storage in metal complex hydride and other novel materials: For applications of on-board vehicles, the hydrogen storage systems are required to provide the needed quantity of hydrogen with acceptable volume, weight, cost, and safety risk as compared with the current petrol-driven combustion engine. Light-metal complex hydrides hold great promise as potential hydrogen storage materials due to high hydrogen contents and recently demonstrated reversibility for hydrogen uptake and release. The aim of our research is to provide a detailed understanding of the intrinsic hydrogen-metal bond strength and the effect of the local reaction environment that is essential to make these materials practical hydrogen storage media.
b) Nanomaterials: The last decade has seen the thrilling and encouraging developments in materials science at the nanometer scale. Nano-materials with tailored electrical, optical or mechanical properties have been produced. Our research includes the studies of electronic and magnetic properties of individual nanoparticles of metals and oxides as well as the interactions among those nanoparticles and between the nanoparticles and substrates. The modification of nanoparticle properties by attaching function group(s) is also an important area of our research.
c) Interfacing materials science with biology:An important aspect of our research is to study enzyme (such as cytochrome c oxidase) catalyzed oxygen reduction, from which we hope to develop an understanding of the mechanism of oxygen reduction. This understanding may be useful in designing anode catalyst for fuel cell applications.
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
SIU, Physical/Materials Chemistry faculty since 2003
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.
Xia, Y. ; Zhang, B. ; Ye, J. ; Ge, Q. & Zhang, Z. Acetone-Assisted Oxygen Vacancy Diffusion on TiO2(110). J. Phys. Chem. Lett. 2012, 3, 2970-2974.
Ye, J. ; Liu, C.J. & Ge, Q. DFT Study of CO2 Adsorption and Hydrogenation on the In2O3 Surface. J. Phys. Chem. C. 2012, 116, 7817-7825.
Liu, J. ; Yu, J. & Ge, Q.Hydride-Assisted Hydrogenation of Ti-Doped NaH/Al: A Density Functional Theory Study. J. Phys. Chem. C. 2011, 115, 2522-2528.
Yin S.; Swift, T. & Ge. Q. Adsorption and activation of CO2 over the Cu-Co catalyst supported on partially hydroxylated γ-Al2O3. Catal. Today, 2011, 165, 10-18.
Pan, Y.-x. ; Liu, C.-J.; Ge, Q.Effect of surface hydroxyls on selective CO2 hydrogenation over Ni4/γ-Al2O3: A density functional theory study. J. Catal. 2010, 272, 227-234.
Stone, D. ; Liu, J.; Singh, D.P. ; Muratore, C. ; Voevodin, A.A.; Mishra, S.; Rebholz, C; Ge, Q & Aouadi, S.M. Layered atomic structures of double oxides for low shear strength at high temperatures. Scripta Materialia 2010, 62, 735-738.