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Fundamental and Computational Sciences Directorate

Staff information

Donghai Mei

Catalysis Science
Scientist
Pacific Northwest National Laboratory
PO Box 999
MSIN: K1-83
Richland, WA 99352
509/375-6303

PNNL Publications

2012

  • 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
  • Mei D, and Q Ge. 2012. "A DFT+U study of structure and reducibility of CenO2n-x (n?4, 0?x?n) nanoclusters." Computational and Theoretical Chemistry 987:25-31.  doi:10.1016/j.comptc.2011.11.009
  • 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
  • Andersen A, SM Kathmann, MA Lilga, KO Albrecht, RT Hallen, and D Mei. 2012. "First-principles characterization of potassium intercalation in the hexagonal 2H-MoS2." Journal of Physical Chemistry C 116(2):1826-1832.  doi:10.1021/jp206555b
  • Chen X, W Xu, J Xiao, MH Engelhard, F Ding, D Mei, D Hu, J Zhang, and J Zhang. 2012. "Effects of cell positive cans and separators on the performance of high-voltage Li-ion batteries." Journal of Power Sources 213:160-168.  doi:10.1016/j.jpowsour.2012.04.009
  • Kwak JH, RG Tonkyn, DN Tran, D Mei, SJ Cho, L Kovarik, JH Lee, CHF Peden, and J Szanyi. 2012. "Size-dependent catalytic performance of CuO on ?-Al2O3: NO reduction versus NH3 oxidation." ACS Catalysis 2(7):1432-1440.  doi:10.1021/cs3002463
  • 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

2011

  • 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
  • Mei D, and G Lin. 2011. "Effects of heat and mass transfer on the kinetics of CO oxidation over RuO2(110) catalyst." Catalysis Today 165(1):56-63. 
  • Andersen A, SM Kathmann, MA Lilga, KO Albrecht, RT Hallen, and D Mei. 2011. "Adsorption of Potassium on the MoS2(100) Surface: A First-Principles Investigation." Journal of Physical Chemistry C 115(18):9025-9040.  doi:10.1021/jp110069r
  • Campbell CT, AK Datye, GA Henkelman, RF Lobo, WF Schneider, LD Spicer, WT Tysoe, JM Vohs, DR Baer, DW Hoyt, S Thevuthasan, KT Mueller, CM Wang, NM Washton, I Lyubinetsky, RG Teller, A Andersen, N Govind, K Kowalski, BC Kabius, H Wang, AA Campbell, WA Shelton, EJ Bylaska, CHF Peden, Y Wang, DL King, MA Henderson, RJ Rousseau, J Szanyi, Z Dohnalek, D Mei, BC Garrett, D Ray, JH Futrell, J Laskin, DL DuBois, LR Kuprat, and C Plata. 2011. EMSL and Institute for Integrated Catalysis (IIC) Catalysis Workshop. PNNL-20426, Pacific Northwest National Laboratory, Richland, WA. 
  • Kou R, Y Shao, D Mei, Z Nie, D Wang, CM Wang, VV Viswanathan, SK Park, IA Aksay, Y Lin, Y Wang, and J Liu. 2011. "Stabilization of Electrocatalytic Metal Nanoparticles at Metal-Metal Oxide-Graphene Triple Junction Points." Journal of the American Chemical Society 133(8):2541-2547.  doi:10.1021/ja107719u
  • Kwak JH, RJ Rousseau, D Mei, CHF Peden, and J Szanyi. 2011. "The Origin of Regioselectivity in 2-butanol Dehydration on Solid Acid Catalysts." ChemCatChem 3(10):1557-1561. 
  • Kwak JH, D Mei, CHF Peden, RJ Rousseau, and J Szanyi. 2011. "(100) facets of ?-Al2O3: the active surfaces for alcohol dehydration reactions." Catalysis Letters 141(5):649-655.  doi:10.1007/s10562-010-0496-8
  • Lebarbier VMC, D Mei, DH Kim, A Andersen, JL Male, JE Holladay, RJ Rousseau, and Y Wang. 2011. "Effects of La2O3 on the mixed higher alcohols synthesis from syngas over Co catalysts: A combined theoretical and experimental study." Journal of Physical Chemistry C 115(35):17440-17451.  doi:10.1021/jp204003q
  • 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
  • Pan Y, D Mei, C Liu, and Q Ge. 2011. "Hydrogen Adsorption on Ga2O3 Surface: A Combined Experimental and Computational Study." Journal of Physical Chemistry C 115(20):10140-10146.  doi:10.1021/jp2014226
  • Xiao J, D Mei, X Li, W Xu, D Wang, GL Graff, WD Bennett, Z Nie, LV Saraf, IA Aksay, J Liu, and J Zhang. 2011. "Hierarchically Porous Graphene as a Lithium-Air Battery Electrode." Nano Letters 11(11):5071-5078.  doi:10.1021/nl203332e
  • Zhao Y, Y Yang, CA Mims, CHF Peden, J Li, and D Mei. 2011. "Insight into methanol synthesis from CO2 hydrogenation on Cu(111): Complex reaction network and the effects of H2O." Journal of Catalysis 281(2):199-211.  doi:10.1016/j.jcat.2011.04.012

2010

  • 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, JH Kwak, J Szanyi, Q Ge, and CHF Peden. 2010. "Catalyst Size and Morphological Effects on the Interaction of NO2 with BaO/?-Al2O3 Materials ." Catalysis Today 151(3-4):304-313.  doi:10.1016/j.cattod.2010.01.005
  • Mei D, JH Kwak, JZ Hu, SJ Cho, J Szanyi, L Allard, and CHF Peden. 2010. "The Unique Role of Anchoring Penta-coordinated Al3+ Sites in the Sintering of ? Al2O3-supported Pt Catalysts ." The Journal of Physical Chemistry Letters 1:2688-2691.  doi:10.1021/jz101073p
  • 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, RJ Rousseau, SM Kathmann, VA Glezakou, MH Engelhard, W Jiang, CM Wang, MA Gerber, JF White, and DJ Stevens. 2010. "Ethanol synthesis from syngas over Rh-based/SiO2 catalysts: A combined experimental and theoretical modeling study." Journal of Catalysis 271(2):325-342. 
  • Mudiyanselage K, D Mei, CW Yi, JF Weaver, and J Szanyi. 2010. "Formation, characterization and reactivity of adsorbed oxygen on BaO/Pt(111)." Journal of Physical Chemistry C 114(47):20195-20206. 
  • Pan Y, C Liu, D Mei, and Q Ge. 2010. "Effects of Hydration and Oxygen Vacancy on CO2 Adsorption and Activation on ß-Ga2O3(100)." Langmuir 26(8):5551-5558.  doi:10.1021/la903836v

2009

  • 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. 
  • Mei D, Q Ge, J Szanyi, and CHF Peden. 2009. "First-principles Analysis of NOx Adsorption on Anhydrous ?-Al2O3 Surfaces." Journal of Physical Chemistry C 113(18):7779-7789.  doi:10.1021/jp8103563
  • Mei D, Q Ge, JH Kwak, DH Kim, CM Verrier, J Szanyi, and CHF Peden. 2009. "Characterization of Surface and Bulk Nitrates of ?-Al2O3-Supported Alkaline Earth Oxides using Density Functional Theory." Physical Chemistry Chemical Physics. PCCP 11(18):3380-3389.  doi:10.1039/b819347a
  • Cheng L, D Mei, and Q Ge. 2009. "Origin of Support Effects on the Reactivity of a Ceria Cluster." Journal of Physical Chemistry C 113(42):18296-18303.  doi:10.1021/jp906873t
  • Deskins NA, D Mei, and M Dupuis. 2009. "Adsorption and diffusion of a single Pt atom on gamma-Al2O3 surfaces." Surface Science 603(17):2793-2807. 
  • Kwak JH, D Mei, CWW Yi, DH Kim, CHF Peden, L Allard, and J Szanyi. 2009. "Understanding the nature of surface nitrates in BaO/gamma-Al2O3 NOx storage materials: A combined experimental and theoretical study ." Journal of Catalysis 261(1):17-22. 
  • Kwak JH, JZ Hu, D Mei, CWW Yi, DH Kim, CHF Peden, L Allard, and J Szanyi. 2009. "Coordinatively unsaturated Al3+ centers as binding sites for active catalyst phases on ?-Al2O3." Science 325(5948):1670-1673.  doi:10.1126/science.1176745
  • 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

2008

  • 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
  • Mei D, NA Deskins, M Dupuis, and Q Ge. 2008. "Density Functional Theory Study of Methanol Decomposition on the CeO2(110) Surface ." Journal of Physical Chemistry C 112(11):4257-4266. 
  • Mei D, Q Ge, JH Kwak, DH Kim, J Szanyi, and CHF Peden. 2008. "Adsorption and Formation of BaO Overlayers on Gamma-Al2O3 Surfaces ." Journal of Physical Chemistry C 112(46):18050-18060.  doi:10.1021/jp806212z
  • Yang Y, CA Mims, RS Disselkamp, D Mei, JH Kwak, J Szanyi, CHF Peden, and CT Campbell. 2008. "Isotope effects in methanol synthesis and the reactivity of copper formates on a Cu/SiO2 catalyst." Catalysis Letters 125(3-4):201-208.  doi:10.1007/s10562-008-9592-4

2007

  • Mei D, NA Deskins, and M Dupuis. 2007. "A Density Functional Theory Study of Formaldehyde Adsorption on Ceria." Surface Science 601(21):4993-5001.  doi:10.1016/j.susc.2007.08.027
  • Mei D, NA Deskins, M Dupuis, and Q Ge. 2007. "Methanol adsorption on the clean CeO2(111) surface: A density functional theory study." Journal of Physical Chemistry C 111(28):10514-10522. 

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