Donghai Mei
Scientist
Institute for Interfacial Catalysis
Pacific Northwest National Laboratory
Send Email
P.O. Box 999 / K1-83
Richland, WA 99352
Education
Ph. D. 1996 Chemical Engineering, University of Petroleum (Beijing, China)
Research Interests
My research interests and expertise focus on the fundamental understanding of the structure-activity relationships in heterogeneous catalysis and electro-catalysis at the atomic level. I use first principles quantum-chemical calculation methods (DFT) in combination with a wide variety of statistical mechanics based simulation techniques such as kinetic Monte Carlo, Monte Carlo, and molecular dynamics to modeling complex catalytic systems.
Selected Recent Publications
Neurock, M.; Wasileski, S. A. and Mei, D. H. "From First Principles to Catalytic Performance: Tracking Molecular Transformation", Chem. Eng. Sci., 59, 4703-4714. (2004)
Kieken, L.; Neurock, M. and Mei, D. H. "Screening by Kinetic Monte Carlo Simulation of Pt-Au(100) Surfaces for the Steady-State Decomposition of Nitric Oxide in Excess Dioxygen", J. Phys. Chem. B, 109(6), 2234-2244. (2005)
Mei, D. H.; Ge, Q. F.; Neurock, M.; Kieken, L. and Lerou, J. "First-Principles-Based Kinetic Monte Carlo Simulation of Nitric Oxide Decomposition over Pt and Rh Surfaces under Lean-burn Conditions", Mol. Phys., 102(4), 361-369 (2004)
Mei, D. H.; Hansen, E. W. and Neurock, M. "Ethylene Hydrogenation over Bimetallic Pd/Au(111) Surfaces: Application of Quantum Chemical Results and Dynamic Monte Carlo Simulations", J. Phys. Chem. B, 107(3), 798-810. (2003)
