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Fundamental and Computational Sciences Directorate

Staff information

Donghai Mei

Catalysis Science
Pacific Northwest National Laboratory
PO Box 999
MSIN: K1-83
Richland, WA 99352

PNNL Publications


  • Zhong X, L Liu, Y Jiang, X Wang, L Wang, G Zhuang, X Li, D Mei, J Wang, and DS Su. 2015. "Synergistic Effect of Nitrogen in Cobalt Nitride and Nitrogen-Doped Hollow Carbon Spheres for Oxygen Reduction Reaction." ChemCatChem 7(12):1826-1832.  doi:10.1002/cctc.201500195
  • Zhou H, X Chen, L Wang, X Zhong, G Zhuang, X Li, D Mei, and J Wang. 2015. "Effect of Graphene with Nanopores on Metal Clusters." Physical Chemistry Chemical Physics. PCCP 17(37):24420-24426.  doi:10.1039/c5cp04368a


  • Wang X, Q Cai, G Zhuang, X Zhong, D Mei, X Li, and J Wang. 2014. "Geometric and Electronic Properties of Graphene Modified by "External" N-Containing Groups." Physical Chemistry Chemical Physics. PCCP 16(38):20749-20754.  doi:10.1039/c4cp03069a
  • Ye J, C Liu, D Mei, and Q Ge. 2014. "Methanol Synthesis from CO2 Hydrogenation over a Pd4/In2O3 Model Catalyst: A Combined DFT and Kinetic Study." Journal of Catalysis 317:44-53.  doi:10.1016/j.jcat.2014.06.002
  • Zhong XY, L Liu, X Wang, H Yu, G Zhuang, D Mei, X Li, and J Wang. 2014. "A Radar-like Iron based Nanohybrid as an Efficient and Stable Electrocatalyst for Oxygen Reduction." Journal of Materials Chemistry A 2(19):6703-6707.  doi:10.1039/C4TA00647J


  • Mei D. 2013. "First-principles characterization of formate and carboxyl adsorption on the stoichiometric CeO2(111) and CeO2(110) surfaces." Journal of Energy Chemistry 22(3):524-532.  doi:10.1016/S2095-4956(13)60069-8
  • Liu C, AM Karim, VMC Lebarbier, D Mei, and Y Wang. 2013. "Vapor phase ketonization of acetic acid on ceria based metal oxides." Topics in Catalysis 56(18-20):1782-1789.  doi:10.1007/s11244-013-0114-2
  • Sun J, D Mei, AM Karim, AK Datye, and Y Wang. 2013. "Minimizing the formation of coke and methane on Co nanoparticles in steam reforming of biomass-derived oxygenates." ChemCatChem 5(6):1299-1303.  doi:10.1002/cctc.201300041
  • Wang Y, D Mei, J Li, and RJ Rousseau. 2013. "DFT+U Study on the Localized Electronic States and Their Potential Role During H2O Dissociation and CO Oxidation Processes on CeO2(111) Surface." Journal of Physical Chemistry C 117(44):23082-23089.  doi:10.1021/jp409953u
  • Ye J, C Liu, D Mei, and Q Ge. 2013. "Active Oxygen Vacancy Site for Methanol Synthesis from CO2 Hydrogenation on In2O3(110): A DFT Study." ACS Catalysis 3(6):1296-1306.  doi:10.1021/cs400132a


  • Mei D, AM Karim, and Y Wang. 2012. "On the Reaction Mechanism of Acetaldehyde Decomposition on Mo(110)." ACS Catalysis 2(4):468-478.  doi:10.1021/cs3000039
  • Aleksandrov HA, LV Moskaleva, ZJ Zhao, D Basaran, ZX Chen, D Mei, and N Rosch. 2012. "Ethylene conversion to ethylidyne on Pd(111) and Pt(111). A first-principles-based kinetic Monte Carlo study." Journal of Catalysis 285(1):187-195.  doi:10.1016/j.jcat.2011.09.035
  • Zhao YF, RJ Rousseau, J Li, and D Mei. 2012. "Theoretical study of syngas hydrogenation to methanol on the polar Zn-terminated ZnO(0001) surface." Journal of Physical Chemistry C 116(30):15952-15961.  doi:10.1021/jp211055s


  • Mei D, AM Karim, and Y Wang. 2011. "Density functional theory study of acetaldehyde hydrodeoxygenation on MoO3." Journal of Physical Chemistry C 115(16):8155-8164.  doi:10.1021/jp200011j
  • Ling S, D Mei, and MS Gutowski. 2011. "Reactivity of Hydrogen and Methanol on (001) Surfaces of WO3, ReO3, WO3/ReO3 and ReO3/WO3 ." Catalysis Today 165(1):41-48.  doi:10.1016/j.cattod.2011.01.017


  • Mei D, J Du, and M Neurock. 2010. "First-principles-based Kinetic Monte Carlo Simulation of Nitric Oxide Reduction over Platinum Nanoparticles under Lean-burn Conditions." Industrial and Engineering Chemistry Research 49(21):10364-10373.  doi:10.1021/ie100999e
  • Mei D. 2010. "Density Functional Theory Study of Surface Carbonate Formation on BaO(001) ." Journal of Physical Chemistry C 114(4):1867-1874.  doi:10.1021/jp907765e


  • Mei D, L Xu, and GA Henkelman. 2009. "Potential Energy Surface of Methanol Decomposition on Cu(110) ." Journal of Physical Chemistry C 113(11):4522-4537. 
  • Mei D, M Neurock, and CM Smith. 2009. "Hydrogenation of Acetylene-Ethylene Mixtures over Pd and Pd-Ag Alloys: First-Principles Based Kinetic Monte Carlo Simulations." Journal of Catalysis 268(2):181-195. 
  • Xu L, D Mei, and GA Henkelman. 2009. "Adaptive kinetic Monte Carlo simulation of methanol decomposition on Cu(100)." Journal of Chemical Physics 131(24):Art. No. 244520.  doi:10.1063/1.3281688


  • Mei D, L Xu, and GA Henkelman. 2008. "Dimer Saddle Point Searches to Determine the Reactivity of Formate on Cu(111)." Journal of Catalysis 258(1):44-51.  doi:10.1016/j.jcat.2008.05.024


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