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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


  • Andersen A, SM Kathmann, MA Lilga, KO Albrecht, RT Hallen, and D Mei. 2014. "Effects of Potassium Doping on CO Hydrogenation Over MoS2 Catalysts: A First-Principles Investigation." Catalysis Communications 52:92-97.  doi:10.1016/j.catcom.2014.02.011
  • Chen X, X Li, D Mei, J Feng, MY Hu, JZ Hu, MH Engelhard, J Zheng, W Xu, J Xiao, J Liu, and J Zhang. 2014. "Reduction Mechanism of Fluoroethylene Carbonate for Stable Solid-Electrolyte Interphase Film on Silicon Anode." ChemSusChem 7(2):549-554.  doi:10.1002/cssc.201300770
  • He J, C Zhao, D Mei, and JA Lercher. 2014. "Mechanisms of Selective Cleavage of C-O Bonds in Di-aryl Ethers in Aqueous Phase." Journal of Catalysis 309:280-290.  doi:10.1016/j.jcat.2013.09.012
  • He J, L Lu, C Zhao, D Mei, and JA Lercher. 2014. "Mechanisms of Catalytic Cleavage of Benzyl Phenyl Ether in Aqueous and Apolar Phases." Journal of Catalysis 311:41-51.  doi:10.1016/j.jcat.2013.10.024
  • Mei D, VA Glezakou, VMC Lebarbier, L Kovarik, H Wan, KO Albrecht, MA Gerber, RJ Rousseau, and RA Dagle. 2014. "Highly Active and Stable MgAl2O4 Supported Rh and Ir Catalysts for Methane Steam Reforming: A Combined Experimental and Theoretical Study." Journal of Catalysis 316:11-23.  doi:10.1016/j.jcat.2014.04.021
  • Vjunov A, JL Fulton, T Huthwelker, S Pin, D Mei, GK Schenter, N Govind, DM Camaioni, JZ Hu, and JA Lercher. 2014. "Quantitatively Probing the Al Distribution in Zeolites." Journal of the American Chemical Society 136(23):8296-8306.  doi:10.1021/ja501361v
  • Vjunov A, MY Hu, J Feng, DM Camaioni, D Mei, JZ Hu, C Zhao, and JA Lercher. 2014. "Following Solid-Acid-Catalyzed Reactions by MAS NMR Spectroscopy in Liquid Phase -Zeolite-Catalyzed Conversion of Cyclohexanol in Water." Angewandte Chemie International Edition 53(2):479-482.  doi:10.1002/anie.201306673
  • Yoon Y, RJ Rousseau, RS Weber, D Mei, and JA Lercher. 2014. "First-principles Study of Phenol Hydrogenation on Pt and Ni Catalysts in Aqueous Phase." Journal of the American Chemical Society 136(29):10287-10298.  doi:10.1021/ja501592y
  • 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
  • Albrecht KO, VA Glezakou, RJ Rousseau, MH Engelhard, T Varga, RJ Colby, JE Jaffe, XS Li, D Mei, CF Windisch, Jr, SM Kathmann, TL Lemmon, MJ Gray, TR Hart, BL Thompson, and MA Gerber. 2013. Rh-Based Mixed Alcohol Synthesis Catalysts: Characterization and Computational ReportPNNL-22697, Pacific Northwest National Laboratory, Richland, WA. 
  • Chase Z, JL Fulton, DM Camaioni, D Mei, M Balasubramanian, VT Pham, C Zhao, RS Weber, Y Wang, and JA Lercher. 2013. "State of Supported Pd during Catalysis in Water." Journal of Physical Chemistry C 117(34):17603-17612.  doi:10.1021/jp404772p
  • Li WZ, L Kovarik, D Mei, J Liu, Y Wang, and CHF Peden. 2013. "Stable platinum nanoparticles on specific MgAl2O4 spinel facets at high temperatures in oxidizing atmospheres." Nature Communications 4:Article No. 2481.  doi:10.1038/ncomms3481
  • 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
  • Mei D, VMC Lebarbier, RJ Rousseau, VA Glezakou, KO Albrecht, L Kovarik, MD Flake, and RA Dagle. 2013. "Comparative Investigation of Benzene Steam Reforming over Spinel Supported Rh and Ir Catalysts." ACS Catalysis 3(6):1133-1143.  doi:10.1021/cs4000427
  • Shi H, OY Gutierrez, GL Haller, D Mei, RJ Rousseau, and JA Lercher. 2013. "Structure sensitivity of hydrogenolytic cleavage of endocyclic and exocyclic C-C bonds in methylcyclohexane over supported iridium particles." Journal of Catalysis 297:70-78.  doi:10.1016/j.jcat.2012.09.018
  • 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
  • Yang Y, CA Mims, D Mei, CHF Peden, and CT Campbell. 2013. "Mechanistic Studies of Methanol Synthesis over Cu from CO/CO2/H2/H2O Mixtures: the Source of C in Methanol and the Role of Water." Journal of Catalysis 298:10-17.  doi:10.1016/j.jcat.2012.10.028
  • 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
  • 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
  • Glezakou VA, JE Jaffe, RJ Rousseau, D Mei, SM Kathmann, KO Albrecht, MJ Gray, and MA Gerber. 2012. "The Role of Ir in Ternary Rh-Based Catalysts for Syngas Conversion to C2+ Oxygenates." Topics in Catalysis 55(7-10):595-600.  doi:10.1007/s11244-012-9836-9
  • 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
  • Li X, WN Qi, D Mei, ML Sushko, IA Aksay, and J Liu. 2012. "Functionalized Graphene Sheets as Molecular Templates for Controlled Nucleation and Self-Assembly of Metal Oxide-Graphene Nanocomposites." Advanced Materials 24(37):5136-5141.  doi:10.1002/adma.201202189
  • 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
  • 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 WorkshopPNNL-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


  • 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


  • 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


  • 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


  • 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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