Ph.D. Colorado School of Mines, Golden, CO (2008)
B.S. Dalian University of Technology, Dalian, China (2003)
In recent years, first-principles density functional theory (DFT) has been rapidly adopted to determine the surfaces and interfaces properties of a broad range of catalyst materials. These ab initio calculations are capable of determining structural and energetic properties that are difficult, if not impossible, to access experimentally, and in some cases, the calculations have been used to identify new materials with superior properties.
In our group, we will delve into these exciting research subjects by using DFT as a primary tool, in a combination with molecular simulation techniques and classical thermodynamic and kinetic theories to predict macroscopic catalytic and materials properties. We apply these general techniques with an ultimate goal of understanding and designing catalyst materials with better stability, activity, and selectivity without increasing the cost. Some of our interests are: (1) trend analysis of complex chemistry of biomass conversion on metal alloys surfaces; (2) first-principles based simulations of metal/metal oxide cluster growth and their interactions with supports; and (3) methodology development to accelerate first-principles calculations and facilitate novel material discovery.
- Two Ph.D. openings available, starting in Fall 2013.
- Interested undergraduate students are also encouraged to come and talk to me.
- Liu, B., and Kitchin, J.R., “First principles calculations of O Solubility in Ag, Ni and Pt” (in preparation)
- Cheng, L., Yin, C., Mehmood, F., Liu, B., Greeley, J., Lee, S., Lee, B., Seifert, S., Winans, R., Teschner, D., Schloegl, R., Vajda, S., and Curtiss, L. “Reaction Mechanism for Direct Propylene Expodidation by Alumin-Supported Slver Agregates: The Role of the Particle/Support Interface”, (submitted)
- Lei, Y., Liu, B., Lu, J., Lin, X., Guisinger, N.P., Greeley, J.P., and Elam, J.W. “Effect of TiO2(110) Support on the Palladium Nucleation from a beta-Diketonate Precursor”, (in preparation)
- Lei, Y., Liu, B., Lu, J., Greeley, J.P., and Elam, J.W. “Effect of Chlorine on Palladium Atomic Layer Deposition and Water-Gas Shift Reaction”, (submitted)
- Liu, B. and Greeley, J.P., “A DFT-based Analysis of Trends in Glycerol Decomposition on Close-Packed Transition Metal Surfaces” Physical Chemistry Chemical Physics 2013, 15, 6475-6485
- Lei, Y., Lu, J., Zhao, H., Liu, B., Low, K.-B., Wu, T., Libera, J.A., Greeley, J.P., Chupas, P.J., Miller, J.T. and Elam, J.W., “Resolving Deligation of Palladium (II) beta-Diketonate and Nucleation of Palladium Nanoparticles Synthesized by Atomic Layer Deposition”. Journal of Physical Chemistry C 2013 117, 11141-11148.
- Knoll, A., Lau, K.C., Chan, M.K.Y., Liu, B., Greeley, J.P., Curtiss, L., Hereld, M. and Papka, M.E. “Uncertainty Classification and Visualization of Molecular Surfaces” International Journal for Uncertainty Quantification 2013, 3(2), 157-169.
- Liu, B. and Greeley, J.P. “Density Functional Theory Study of C-O Bond Scission and Selectivity Considerations in Glycerol Decomposition on Pt(111)”. Topics in Catalysis 2012, 55, 280-289.
- Lei, Y., Liu, B., Lu, J., Lobo, R., Wu, T., Feng, H., Xia, X., Mane, A.U., Libera, J.A., Greeley, J.P., Miller, J.T. and Elam, J.W., “Synthesis of Pt-Pd Core-Shell Nanostructures by Atomic Layer Deposition: Application in Propane Oxidative Dehydrogenation to Propylene”. Chemistry of Materials 2012, 24, 3525-3533.
- Lu, J.; Liu, B.; Greeley, J.P.; Feng, Z., Joseph A. Libera, J.A.; Lei, Y.; Bedzyk, M.J.; Stair, P.C.; and Elam, J.W., “Protective Porous Alumina Growth on Palladium Nanoparticles by Self-poisoned Atomic Layer Deposition”. Chemistry of Materials 2012, 24, 2047-2055.
- Liu, B.; Lusk, M.T. and Ely, J.F. “Reactive Molecular Dynamics Simulations of Hydrocarbon Dissociation on Ni(111) Surfaces”. Surfaces Science 2012, 606, 615-623.
- Liu, B. and Greeley, J.P. “Decomposition Pathways of Glycerol via C-H, O-H and C-C Bond Scission on Pt(111): A Density Functional Theory Study”. Journal of Physical Chemistry C 2011, 115, 19702-19709.
- Liu, B.; Lusk, M.T. and Ely, J.F.; van Duin; A.C.T.; and Goddard, W.A. III “Chapter 15: Reactive Molecular Dynamics Force Field for the Dissociation of Light Hydrocarbons on Ni(111)”. Industrial Application of Molecular Simulations, 2011, CRC Press, Taylor & Francis Group, 231-240.
- Liu, B.; Lusk, M.T and Ely, J.F. “The Influence of Nickel Catalyst Geometry on the Dissociation Barriers of H2 and CH4: Ni13 vs. Ni(111)”. Journal of Physical Chemistry C 2009, 113, 13715-13722.
- Liu, B.; Lusk, M.T. and Ely, J.F. “Hydrogen Dissociations on Small Nickel Clusters”. Molecular Simulation 2009, 35(10), 928-935.
- Liu, B.; Lusk, M.T.; Ely, J.F.; van Duin; A.C.T.; and Goddard, W.A. III “Reactive Molecular Dynamics Force Field for the Dissociation of Light Hydrocarbons on Ni(111)”. Molecular Simulation 2008, 34(10-15), 967-972.