Skip to Main Content U.S. Department of Energy
Fundamental and Computational Sciences Directorate

Staff information

Donghai Mei

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

PNNL Publications


  • Wang A., Y. Chen, E.D. Walter, N.M. Washton, D. Mei, T. Varga, and Y. Wang, et al. 2019. "Unraveling the mysterious failure of Cu/SAPO-34 selective catalytic reduction catalysts." Nature Communications 10, no. 1:Article No. 1137. PNNL-SA-138654. doi:10.1038/s41467-019-09021-3
  • Wang M., N.R. Jaegers, M. Lee, C. Wan, J.Z. Hu, H. Shi, and D. Mei, et al. 2019. "Genesis and Stability of Hydronium Ions in Zeolite Channels." Journal of the American Chemical Society 141, no. 8:3444-3455. PNNL-SA-136963. doi:10.1021/jacs.8b07969


  • Cai Q., J.A. Lopez-Ruiz, A.R. Cooper, J. Wang, K.O. Albrecht, and D. Mei. 2018. "Aqueous-Phase Acetic Acid Ketonization over Monoclinic Zirconia." ACS Catalysis 8, no. 1:488-502. PNNL-SA-112607. doi:10.1021/acscatal.7b03298
  • Hensley A.J., Y. Wang, D. Mei, and J. McEwen. 2018. "Mechanistic Effects of Water on the Fe-Catalyzed Hydrodeoxygenation of Phenol. The Role of Brønsted Acid Sites." ACS Catalysis 8, no. 3:2200-2208. PNNL-SA-130676. doi:10.1021/acscatal.7b02576
  • Jiao S., X. Ren, R. Cao, M.H. Engelhard, Y. Liu, D. Hu, and D. Mei, et al. 2018. "Stable Cycling of High-Voltage Lithium Metal Batteries in Ether Electrolytes." Nature Energy 3, no. 9:739-746. PNNL-SA-131449. doi:10.1038/s41560-018-0199-8
  • Jin Q., B. Chen, Z. Ren, X. Liang, N. Liu, and D. Mei. 2018. "A Theoretical Study on Reaction Mechanisms and Kinetics of Thiophene Hydrodesulfurization over MoS2 Catalysts." Catalysis Today 312. PNNL-SA-130462. doi:10.1016/j.cattod.2018.02.013
  • Jin Q., N. Liu, B. Chen, and D. Mei. 2018. "Mechanisms of Semiconducting 2H to Metallic 1T Phase Transition in Two-dimensional MoS2 Nanosheets." Journal of Physical Chemistry C 122, no. 49:28215-28224. PNNL-SA-137922. doi:10.1021/acs.jpcc.8b10256
  • Lo B.W., L. Ye, G.Z. Change, K. Purchase, S. Day, C. Tang, and D. Mei, et al. 2018. "Dynamic Modification of Pore Opening of SAPO-34 by Adsorbed Surface Methoxy Species during Induction of Catalytic Methanol-to-Olefins Reactions." Applied Catalysis. B, Environmental 237. PNNL-SA-135309. doi:10.1016/j.apcatb.2018.05.090
  • Ren Z., N. Liu, B. Chen, J. Li, and D. Mei. 2018. "Nucleation of Cun (n = 1-5) Clusters and Equilibrium Morphology of Cu Particles Supported on CeO2 Surface: A Density Functional Theory Study." Journal of Physical Chemistry C 122, no. 48:27402-27411. PNNL-SA-137468. doi:10.1021/acs.jpcc.8b07993
  • Ren Z., N. Liu, B. Chen, J. Li, and D. Mei. 2018. "Theoretical Investigation of the Structural Stabilities of Ceria Surfaces and Supported Metal Nanocluster in Vapor and Aqueous Phases." Journal of Physical Chemistry C 122, no. 9:4828-4840. PNNL-SA-129903. doi:10.1021/acs.jpcc.7b10208
  • Zhao P., L. Ye, Z. Sun, B.W. Lo, H. Woodcock, C. Huang, and C. Tang, et al. 2018. "Entrapped Single Tungstate Site in Zeolite for Cooperative Catalysis of Olefin Metathesis with Brønsted Acid Site." Journal of the American Chemical Society 140, no. 21:6661-6667. PNNL-SA-134054. doi:10.1021/jacs.8b03012


  • Davidson S.D., K.A. Spies, D. Mei, L. Kovarik, I.V. Kutnyakov, X.S. Li, and V. Dagle, et al. 2017. "Steam Reforming of Acetic Acid over Co-supported Catalysts: Coupling Ketonization for Greater Stability." ACS Sustainable Chemistry & Engineering 5, no. 10:9136-9149. PNNL-SA-125545. doi:10.1021/acssuschemeng.7b02052
  • Gao F., D. Mei, Y. Wang, J. Szanyi, and C. Peden. 2017. "Selective Catalytic Reduction over Cu/SSZ-13: Linking Homo- and Heterogeneous Catalysis." Journal of the American Chemical Society 139, no. 13:4935-4942. PNNL-SA-123327. doi:10.1021/jacs.7b01128
  • Hintermeier P.H., S. Eckstein, D. Mei, M.V. Olarte, D.M. Camaioni, E. Barath, and J.A. Lercher. 2017. "Hydronium-Ion-Catalyzed Elimination Pathways of Substituted Cyclohexanols in Zeolite H-ZSM5." ACS Catalysis 7, no. 11:7822-7829. PNNL-SA-131496. doi:10.1021/acscatal.7b01582
  • Liang X., N. Liu, H. Qiu, C. Zhang, D. Mei, and B. Chen. 2017. "Hydrogen Assisted Synthesis of Branched Nickel Nanostructures: A Combined Theoretical and Experimental Study." Physical Chemistry Chemical Physics. PCCP 19, no. 39:26718-26727. PNNL-SA-124618. doi:10.1039/C7CP04673A
  • Liang X., Z. Ren, X. Zhu, Q. Zhang, D. Mei, and B. Chen. 2017. "Competitive Adsorption-Assisted Formation of One-Dimensional Cobalt Nanochains with High CO Hydrogenation Activity." Journal of Physical Chemistry C 121, no. 44:24588-24593. PNNL-SA-124243. doi:10.1021/acs.jpcc.7b07460
  • Liu B., W. Xu, P. Yan, S. Kim, M.H. Engelhard, X. Sun, and D. Mei, et al. 2017. "Stabilization of Li Metal Anode in DMSO-Based Electrolytes via Optimization of Salt-Solvent Coordination for Li-O2 Batteries." Advanced Energy Materials 7, no. 14:Article No. 1602605. PNNL-SA-121082. doi:10.1002/aenm.201602605
  • Liu Y., A. Vjunov, H. Shi, S. Eckstein, D.M. Camaioni, D. Mei, and E. Barath, et al. 2017. "Enhancing the catalytic activity of hydronium ions through constrained environments." Nature Communications 8. PNNL-SA-116377. doi:10.1038/ncomms14113
  • Mei D., and J.A. Lercher. 2017. "Mechanistic insights into aqueous phase propanol dehydration in h-zsm-5 zeolite." AIChE Journal 63, no. 1:172-184. PNNL-SA-117505. doi:10.1002/aic.15517
  • Nie L., D. Mei, H. Xiong, B. Peng, Z. Ren, X.I. Pereira Hernandez, and A. DelaRiva, et al. 2017. "Activation of Surface Lattice Oxygen in Single-atom Pt/CeO2 for Low-temperature CO Oxidation." Science 358, no. 6369:1419-1423. PNNL-SA-126186. doi:10.1126/science.aao2109
  • Pan H., B. Li, D. Mei, Z. Nie, Y. Shao, G. Li, and X.S. Li, et al. 2017. "Controlling Solid-Liquid Conversion Reactions for Highly Reversible Aqueous Zinc-Iodine Battery." ACS Energy Letters 2. PNNL-SA-128748. doi:10.1021/acsenergylett.7b00851
  • Ren Z., F. Peng, B. Chen, D. Mei, and J. Li. 2017. "A combined experimental and computational study of water-gas shift reaction over rod-shaped Ce0.75M0.25O2 (M = Ti, Zr, and Mn) supported Cu catalysts." International Journal of Hydrogen Energy 42, no. 51:30086-30097. PNNL-SA-129864. doi:10.1016/j.ijhydene.2017.10.047
  • Song J., Y. Wang, E.D. Walter, N.M. Washton, D. Mei, L. Kovarik, and M.H. Engelhard, et al. 2017. "Towards rational design of Cu/SSZ-13 selective catalytic reduction catalysts: Implications from atomic-level understanding of hydrothermal stability." ACS Catalysis 7, no. 12:8214-8227. PNNL-SA-128659. doi:10.1021/acscatal.7b03020
  • Vjunov A., M. Wang, N. Govind, T. Huthwelker, H. Shi, D. Mei, and J.L. Fulton, et al. 2017. "Tracking the chemical transformations at the Brønsted acid site upon water-induced deprotonation in a zeolite pore." Chemistry of Materials 29, no. 21:9030-9042. PNNL-SA-126468. doi:10.1021/acs.chemmater.7b02133
  • Zhao Z., H. Shi, C. Wan, M.Y. Hu, Y. Liu, D. Mei, and D.M. Camaioni, et al. 2017. "“On the Mechanism of Phenol Alkylation in Zeolite H-BEA Using In Situ Solid-State NMR Spectroscopy”." Journal of the American Chemical Society 139, no. 27:9178-9185. PNNL-SA-122818. doi:10.1021/jacs.7b02153
  • Zheng J., M.H. Engelhard, D. Mei, S. Jiao, B. Polzin, J. Zhang, and W. Xu. 2017. "Electrolyte additive enabled fast charging and stable cycling lithium metal batteries." Nature Energy 2. PNNL-SA-119349. doi:10.1038/nenergy.2017.12


  • Cai Q., J. Wang, Y. Wang, and D. Mei. 2016. "First-principles Thermodynamics Study of the Spinel MgAl2O4 Surface Stability." Journal of Physical Chemistry C 120, no. 34:19087-19096. PNNL-SA-116841. doi:10.1021/acs.jpcc.6b02998
  • Cao R., J. Chen, K. Han, W. Xu, D. Mei, P. Bhattacharya, and M.H. Engelhard, et al. 2016. "Effect of the Anion Activity on the Stability of Li Metal Anodes in Lithium-Sulfur Batteries." Advanced Functional Materials 26, no. 18:3059-3066. PNNL-SA-114711. doi:10.1002/adfm.201505074
  • Cui C., J. Han, X. Zhu, X. Liu, H. Wang, D. Mei, and Q. Ge. 2016. "Promotional Effect of Surface Hydroxyls on Electrochemical Reduction of CO2 over SnOx/Sn electrode." Journal of Catalysis 343. PNNL-SA-114799. doi:10.1016/j.jcat.2015.12.001
  • Gao Y., P. Tang, H. Zhou, W. Zhang, H. Yang, N. Yan, and G. Hu, et al. 2016. "Graphene Oxide Catalyzed C-H Bond Activation: The Importance Oxygen Functional Groups for Biaryl Construction." Angewandte Chemie International Edition 55, no. 9:3124-3128. PNNL-SA-115463. doi:10.1002/anie.201510081
  • Gu Y., Q. Cai, X. Chen, Z. Zhuang, H. Zhou, G. Zhuang, and X. Zhong, et al. 2016. "Theoretical Insights into Role of interface for CO Oxidation on Inverse Al2O3/Au(111) Catalysts." Acta Physico-Chimica Sinica 32, no. 7:1674-1680. PNNL-SA-113642. doi:10.3866/PKU.WHXB2016032806
  • Liu B., W. Xu, P. Yan, X. Sun, M.E. Bowden, J. Read, and J. Qian, et al. 2016. "Enhanced Cycling Stability of Rechargeable Li-O2 Batteries Using High Concentration Electrolytes." Advanced Functional Materials 26, no. 4:605-613. PNNL-SA-112653. doi:10.1002/adfm.201503697
  • Song W., Y. Liu, E. Barath, L. Wang, C. Zhao, D. Mei, and J.A. Lercher. 2016. "Dehydration of 1-octadecanol over H-BEA: A combined experimental and computational study." ACS Catalysis 6, no. 2:878-889. PNNL-SA-111205. doi:10.1021/acscatal.5b01217
  • Sun J., Q. Cai, Y. Wan, S. Wan, L. Wang, J. Lin, and D. Mei, et al. 2016. "The promotional effects of cesium promoter on higher alcohol synthesis from syngas over cesium-promoted Cu/ZnO/Al2O3 catalysts." ACS Catalysis 6, no. 9:5771-5785. PNNL-SA-115626. doi:10.1021/acscatal.6b00935
  • Sun J., R.A. Baylon, C. Liu, D. Mei, K.J. Martin, P. Venkitasubramanian, and Y. Wang. 2016. "Key Roles of Lewis Acid-base Pairs on ZnxZryOz in Direct Ethanol/Acetone to Isobutene Conversion." Journal of the American Chemical Society 138, no. 2:507-517. PNNL-SA-114858. doi:10.1021/jacs.5b07401
  • Xiang H., P. Shi, P. Bhattacharya, X. Chen, D. Mei, M.E. Bowden, and J. Zheng, et al. 2016. "Enhanced charging capability of lithium metal batteries based on lithium bis(trifluoromethanesulfonyl)imide-lithium bis(oxalato)borate dual-salt electrolytes." Journal of Power Sources 318. PNNL-SA-115806. doi:10.1016/j.jpowsour.2016.04.017
  • Zheng J., P. Yan, D. Mei, M.H. Engelhard, S.S. Cartmell, B. Polzin, and C.M. Wang, et al. 2016. "Highly Stable Operation of Lithium Metal Batteries Enabled by the Formation of a Transient High Concentration Electrolyte Layer." Advanced Energy Materials 6, no. 8:Article No. 1502151. PNNL-SA-114226. doi:10.1002/aenm.201502151


  • Cai Q., J. Wang, Y. Wang, and D. Mei. 2015. "Mechanistic Insights into the Structure-Dependent Selectivity of Catalytic Furfural Conversion on Platinum Catalysts." AIChE Journal 6, no. 11:3812-3824. PNNL-SA-104546. doi:10.1002/aic.14902
  • Mei D., V.M. Lebarbier, R. Xing, K.O. Albrecht, and R.A. Dagle. 2015. "Steam Reforming of Ethylene Glycol over MgAl2O4 Supported Rh, Ni, and Co Catalysts." ACS Catalysis 6, no. 1:315-325. PNNL-SA-112396. doi:10.1021/acscatal.5b01666
  • Nune S.K., P.K. Thallapally, B.P. McGrail, H.V. Annapureddy, L.X. Dang, D. Mei, and N.K. Karri, et al. 2015. "Adsorption Kinetics in Nanoscale Porous Coordination Polymers." ACS Applied Materials & Interfaces 7, no. 39:21712-21716. PNNL-SA-104104. doi:10.1021/acsami.5b04109
  • Sun J., A.M. Karim, D. Mei, M.H. Engelhard, X. Bao, and Y. Wang. 2015. "New Insights into Reaction Mechanisms of Ethanol Steam Reforming on Co-ZrO2." Applied Catalysis. B, Environmental 162. PNNL-SA-103135. doi:10.1016/j.apcatb.2014.06.043
  • Vjunov A., J.L. Fulton, T. Huthwelker, S. Pin, D. Mei, G.K. Schenter, and N. Govind, et al. 2015. "Correction to “Quantitatively probing the Al distribution in zeolites”." Journal of the American Chemical Society 137, no. 6:2409. PNNL-SA-107353. doi:10.1021/ja513077w
  • Wang Y., D. Mei, V.A. Glezakou, J. Li, and R.J. Rousseau. 2015. Dynamic formation of single-atom catalytic active sites on ceria-supported gold nanoparticles. PNNL-SA-106120. doi:10.1038/ncomms7511
  • Xiang H., D. Mei, P. Yan, P. Bhattacharya, S.D. Burton, A.V. Cresce, and R. Cao, et al. 2015. "The Role of Cesium Cation in Controlling Interphasial Chemistry on Graphite Anode in Propylene Carbonate-Rich Electrolytes." ACS Applied Materials & Interfaces 7, no. 37:20687-20695. PNNL-SA-110487. doi:10.1021/acsami.5b05552
  • Yang Y., D. Mei, C.H. Peden, C.T. Campbell, and C.A. Mims. 2015. "Surface-Bound Intermediates in Low-Temperature Methanol Synthesis on Copper: Participants and Spectators." ACS Catalysis 5, no. 12:7328-7337. PNNL-SA-112923. doi:10.1021/acscatal.5b02060
  • Zhi Y., H. Shi, L. Mu, Y. Liu, D. Mei, D.M. Camaioni, and J.A. Lercher. 2015. "Dehydration pathways of 1-propanol on HZSM-5 in the presence and absence of water." Journal of the American Chemical Society 137, no. 50:15781-15794. PNNL-SA-110810. doi:10.1021/jacs.5b09107
  • Zhong X., L. Liu, Y. Jiang, X. Wang, L. Wang, G. Zhuang, and X. Li, et al. 2015. "Synergistic Effect of Nitrogen in Cobalt Nitride and Nitrogen-Doped Hollow Carbon Spheres for Oxygen Reduction Reaction." ChemCatChem 7, no. 12:1826-1832. PNNL-SA-110252. doi:10.1002/cctc.201500195
  • Zhong X., L. Wang, H. Zhou, Y. Qin, W. Xu, Y. Jiang, and Y. Sun, et al. 2015. "In Situ Fabrication of PtCo Alloy Embedded in Nitrogen-Doped Graphene Nanopores as Synergistic Catalyst for Oxygen Reduction Reaction." Advanced Materials Interfaces 2, no. 17:Article No. 1500365. PNNL-SA-112893. doi:10.1002/admi.201500365
  • Zhou H., X. Chen, L. Wang, X. Zhong, G. Zhuang, X. Li, and D. Mei, et al. 2015. "Effect of Graphene with Nanopores on Metal Clusters." Physical Chemistry Chemical Physics. PCCP 17, no. 37:24420-24426. PNNL-SA-112892. doi:10.1039/c5cp04368a


  • Andersen A., S.M. Kathmann, M.A. Lilga, K.O. Albrecht, R.T. Hallen, and D. Mei. 2014. "Effects of Potassium Doping on CO Hydrogenation Over MoS2 Catalysts: A First-Principles Investigation." Catalysis Communications 52. PNNL-SA-93304. doi:10.1016/j.catcom.2014.02.011
  • Chen X., X. Li, D. Mei, J. Feng, M.Y. Hu, J.Z. Hu, and M.H. Engelhard, et al. 2014. "Reduction Mechanism of Fluoroethylene Carbonate for Stable Solid-Electrolyte Interphase Film on Silicon Anode." ChemSusChem 7, no. 2:549-554. PNNL-SA-97198. doi:10.1002/cssc.201300770
  • He J., C. Zhao, D. Mei, and J.A. Lercher. 2014. "Mechanisms of Selective Cleavage of C-O Bonds in Di-aryl Ethers in Aqueous Phase." Journal of Catalysis 309. PNNL-SA-97413. doi:10.1016/j.jcat.2013.09.012
  • He J., L. Lu, C. Zhao, D. Mei, and J.A. Lercher. 2014. "Mechanisms of Catalytic Cleavage of Benzyl Phenyl Ether in Aqueous and Apolar Phases." Journal of Catalysis 311. PNNL-SA-97749. doi:10.1016/j.jcat.2013.10.024
  • Lercher J.A., A.M. Appel, T. Autrey, R.M. Bullock, D.M. Camaioni, H.M. Cho, and D.A. Dixon, et al. 2014. "Multifunctional Catalysts to Synthesize and Utilize Energy Carriers." In Frontiers at the Interface between Homogeneous and Heterogeneous Catalysis, II, 207-219. Washington, District Of Columbia:U.S. Department of Energy, Office of Science. PNNL-SA-103068.
  • Li W., L. Kovarik, D. Mei, M.H. Engelhard, F. Gao, J. Liu, and Y. Wang, et al. 2014. "A general mechanism for stabilizing the small sizes of precious metal nanoparticles on oxide supports." Chemistry of Materials 26, no. 19:5475-5481. PNNL-SA-95940. doi:10.1021/cm5013203
  • Lu X., G. Li, J.Y. Kim, D. Mei, J.P. Lemmon, V.L. Sprenkle, and J. Liu. 2014. "Liquid-Metal Electrode to Enable Ultra-Low Temperature Sodium-Beta Alumina Batteries for Renewable Energy Storage." Nature Communications 5. PNNL-SA-99549. doi:10.1038/ncomms5578
  • Mei D., V.A. Glezakou, V.M. Lebarbier, L. Kovarik, H. Wan, K.O. Albrecht, and M.A. Gerber, et al. 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. PNNL-SA-99099. doi:10.1016/j.jcat.2014.04.021
  • Nguyen V.T., P.T. Nguyen, L.X. Dang, D. Mei, C.D. Wick, and D.D. Do. 2014. "A Comparative Study of the Adsorption of Water and Methanol in Zeolite BEA: A Molecular Simulation Study." Molecular Simulation 40, no. 14:1113-1124. PNNL-SA-92554. doi:10.1080/08927022.2013.848280
  • Szanyi J., A.M. Karim, L.R. Pederson, J. Kwak, D. Mei, D.N. Tran, and D.R. Herling, et al. 2014. "Investigation of Mixed Oxide Catalysts for NO Oxidation." In FY 2014 Progress Report for Advanced Combustion Engine Research and Development, edited by G Singh. III-25 - III-29. Washington, Dc:US Department of Energy, Energy Efficiency and Renewable Energy, Vehicle Technologies Office. PNNL-24151.
  • Vjunov A., J.L. Fulton, T. Huthwelker, S. Pin, D. Mei, G.K. Schenter, and N. Govind, et al. 2014. "Quantitatively Probing the Al Distribution in Zeolites." Journal of the American Chemical Society 136, no. 23:8296-8306. PNNL-SA-100687. doi:10.1021/ja501361v
  • Vjunov A., M.Y. Hu, J. Feng, D.M. Camaioni, D. Mei, J.Z. Hu, and C. Zhao, et al. 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, no. 2:479-482. PNNL-SA-96916. doi:10.1002/anie.201306673
  • 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, no. 38:20749-20754. PNNL-SA-104235. 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. PNNL-SA-98805. doi:10.1016/j.jcat.2014.06.002
  • Yoon Y., R.J. Rousseau, R.S. Weber, D. Mei, and J.A. Lercher. 2014. "First-principles Study of Phenol Hydrogenation on Pt and Ni Catalysts in Aqueous Phase." Journal of the American Chemical Society 136, no. 29:10287-10298. PNNL-SA-96595. doi:10.1021/ja501592y
  • Zhang Y., J. Qian, W. Xu, S.M. Russell, X. Chen, E. Nasybulin, and P. Bhattacharya, et al. 2014. "Dendrite-Free Lithium Deposition with Self-Aligned Nanorod Structure." Nano Letters 14, no. 12:6889-6896. PNNL-SA-101189. doi:10.1021/nl5039117
  • Zhong X.Y., L. Liu, X. Wang, H. Yu, G. Zhuang, D. Mei, and X. Li, et al. 2014. "A Radar-like Iron based Nanohybrid as an Efficient and Stable Electrocatalyst for Oxygen Reduction." Journal of Materials Chemistry A 2, no. 19:6703-6707. PNNL-SA-101716. doi:10.1039/C4TA00647J


  • Albrecht K.O., V.A. Glezakou, R.J. Rousseau, M.H. Engelhard, T. Varga, R.J. Colby, and J.E. Jaffe, et al. 2013. Rh-Based Mixed Alcohol Synthesis Catalysts: Characterization and Computational Report. PNNL-22697. Richland, WA: Pacific Northwest National Laboratory.
  • Chase Z., J.L. Fulton, D.M. Camaioni, D. Mei, M. Balasubramanian, V.T. Pham, and C. Zhao, et al. 2013. "State of Supported Pd during Catalysis in Water." Journal of Physical Chemistry C 117, no. 34:17603-17612. PNNL-SA-93158. doi:10.1021/jp404772p
  • Li W., L. Kovarik, D. Mei, J. Liu, Y. Wang, and C.H. Peden. 2013. "Stable platinum nanoparticles on specific MgAl2O4 spinel facets at high temperatures in oxidizing atmospheres." Nature Communications 4. PNNL-SA-92040. doi:10.1038/ncomms3481
  • Liu C., A.M. Karim, V.M. Lebarbier, D. Mei, and Y. Wang. 2013. "Vapor phase ketonization of acetic acid on ceria based metal oxides." Topics in Catalysis 56, no. 18-20:1782-1789. PNNL-SA-93130. doi:10.1007/s11244-013-0114-2
  • 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, no. 3:524-532. PNNL-SA-92577. doi:10.1016/S2095-4956(13)60069-8
  • Mei D., V.M. Lebarbier, R.J. Rousseau, V.A. Glezakou, K.O. Albrecht, L. Kovarik, and M.D. Flake, et al. 2013. "Comparative Investigation of Benzene Steam Reforming over Spinel Supported Rh and Ir Catalysts." ACS Catalysis 3, no. 6:1133-1143. PNNL-SA-93222. doi:10.1021/cs4000427
  • Shi H., O.Y. Gutierrez, G.L. Haller, D. Mei, R.J. Rousseau, and J.A. Lercher. 2013. "Structure sensitivity of hydrogenolytic cleavage of endocyclic and exocyclic C-C bonds in methylcyclohexane over supported iridium particles." Journal of Catalysis 297. PNNL-SA-90985. doi:10.1016/j.jcat.2012.09.018
  • Sun J., D. Mei, A.M. Karim, A.K. Datye, and Y. Wang. 2013. "Minimizing the formation of coke and methane on Co nanoparticles in steam reforming of biomass-derived oxygenates." ChemCatChem 5, no. 6:1299-1303. PNNL-SA-91678. doi:10.1002/cctc.201300041
  • Wang Y., D. Mei, J. Li, and R.J. 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, no. 44:23082-23089. PNNL-SA-98341. doi:10.1021/jp409953u
  • Yang Y., C.A. Mims, D. Mei, C.H. Peden, and C.T. 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. PNNL-SA-89600. 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, no. 6:1296-1306. PNNL-SA-93216. doi:10.1021/cs400132a


  • Aleksandrov H.A., L.V. Moskaleva, Z. Zhao, D. Basaran, Z. 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, no. 1:187-195. PNNL-SA-83145. doi:10.1016/j.jcat.2011.09.035
  • Andersen A., S.M. Kathmann, M.A. Lilga, K.O. Albrecht, R.T. Hallen, and D. Mei. 2012. "First-principles characterization of potassium intercalation in the hexagonal 2H-MoS2." Journal of Physical Chemistry C 116, no. 2:1826-1832. PNNL-SA-81153. doi:10.1021/jp206555b
  • Chen X., W. Xu, J. Xiao, M.H. Engelhard, F. Ding, D. Mei, and D. Hu, et al. 2012. "Effects of cell positive cans and separators on the performance of high-voltage Li-ion batteries." Journal of Power Sources 213. PNNL-SA-84951. doi:10.1016/j.jpowsour.2012.04.009
  • Glezakou V.A., J.E. Jaffe, R.J. Rousseau, D. Mei, S.M. Kathmann, K.O. Albrecht, and M.J. Gray, et al. 2012. "The Role of Ir in Ternary Rh-Based Catalysts for Syngas Conversion to C2+ Oxygenates." Topics in Catalysis 55, no. 7-10:595-600. PNNL-SA-85103. doi:10.1007/s11244-012-9836-9
  • Kwak J., R.G. Tonkyn, D.N. Tran, D. Mei, S. Cho, L. Kovarik, and J.H. Lee, et al. 2012. "Size-dependent catalytic performance of CuO on ?-Al2O3: NO reduction versus NH3 oxidation." ACS Catalysis 2, no. 7:1432-1440. PNNL-SA-81197. doi:10.1021/cs3002463
  • Li X., W.N. Qi, D. Mei, M.L. Sushko, I.A. 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, no. 37:5136-5141. PNNL-SA-85708. doi:10.1002/adma.201202189
  • Mei D., A.M. Karim, and Y. Wang. 2012. "On the Reaction Mechanism of Acetaldehyde Decomposition on Mo(110)." ACS Catalysis 2, no. 4:468-478. PNNL-SA-84733. 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. PNNL-SA-78082. doi:10.1016/j.comptc.2011.11.009
  • Zhao Y., R.J. 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, no. 30:15952-15961. PNNL-SA-84332. doi:10.1021/jp211055s


  • Andersen A., S.M. Kathmann, M.A. Lilga, K.O. Albrecht, R.T. Hallen, and D. Mei. 2011. "Adsorption of Potassium on the MoS2(100) Surface: A First-Principles Investigation." Journal of Physical Chemistry C 115, no. 18:9025-9040. PNNL-SA-75323. doi:10.1021/jp110069r
  • Campbell C.T., A.K. Datye, G.A. Henkelman, R.F. Lobo, W.F. Schneider, L.D. Spicer, and W.T. Tysoe, et al. 2011. EMSL and Institute for Integrated Catalysis (IIC) Catalysis Workshop. PNNL-20426. Richland, WA: Pacific Northwest National Laboratory.
  • Kou R., Y. Shao, D. Mei, Z. Nie, D. Wang, C.M. Wang, and V.V. Viswanathan, et al. 2011. "Stabilization of Electrocatalytic Metal Nanoparticles at Metal-Metal Oxide-Graphene Triple Junction Points." Journal of the American Chemical Society 133, no. 8:2541-2547. PNNL-SA-74979. doi:10.1021/ja107719u
  • Kwak J., D. Mei, C.H. Peden, R.J. Rousseau, and J. Szanyi. 2011. "(100) facets of ?-Al2O3: the active surfaces for alcohol dehydration reactions." Catalysis Letters 141, no. 5:649-655. PNNL-SA-69598. doi:10.1007/s10562-010-0496-8
  • Kwak J., R.J. Rousseau, D. Mei, C.H. Peden, and J. Szanyi. 2011. "The Origin of Regioselectivity in 2-butanol Dehydration on Solid Acid Catalysts." ChemCatChem 3, no. 10:1557-1561. PNNL-SA-79781.
  • Lebarbier V.M., D. Mei, D. Kim, A. Andersen, J.L. Male, J.E. Holladay, and R.J. Rousseau, et al. 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, no. 35:17440-17451. PNNL-SA-79514. doi:10.1021/jp204003q
  • Ling S., D. Mei, and M.S. Gutowski. 2011. "Reactivity of Hydrogen and Methanol on (001) Surfaces of WO3, ReO3, WO3/ReO3 and ReO3/WO3." Catalysis Today 165, no. 1:41-48. PNNL-SA-76077. doi:10.1016/j.cattod.2011.01.017
  • Mei D., A.M. Karim, and Y. Wang. 2011. "Density functional theory study of acetaldehyde hydrodeoxygenation on MoO3." Journal of Physical Chemistry C 115, no. 16:8155-8164. PNNL-SA-77029. 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, no. 1:56-63. PNNL-SA-75207.
  • 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, no. 20:10140-10146. PNNL-SA-78083. doi:10.1021/jp2014226
  • Xiao J., D. Mei, X. Li, W. Xu, D. Wang, G.L. Graff, and W.D. Bennett, et al. 2011. "Hierarchically Porous Graphene as a Lithium-Air Battery Electrode." Nano Letters 11, no. 11:5071-5078. PNNL-SA-77006. doi:10.1021/nl203332e
  • Zhao Y., Y. Yang, C.A. Mims, C.H. 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, no. 2:199-211. PNNL-SA-77410. doi:10.1016/j.jcat.2011.04.012


  • Mei D. 2010. "Density Functional Theory Study of Surface Carbonate Formation on BaO(001)." Journal of Physical Chemistry C 114, no. 4:1867-1874. PNNL-SA-68080. doi:10.1021/jp907765e
  • 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, no. 21:10364-10373. PNNL-SA-71429. doi:10.1021/ie100999e
  • Mei D., J. Kwak, J. Szanyi, Q. Ge, and C.H. Peden. 2010. "Catalyst Size and Morphological Effects on the Interaction of NO2 with BaO/?-Al2O3 Materials." Catalysis Today 151, no. 3-4:304-313. PNNL-SA-68739. doi:10.1016/j.cattod.2010.01.005
  • Mei D., J. Kwak, J.Z. Hu, S. Cho, J. Szanyi, L. Allard, and C.H. 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. PNNL-SA-71486. doi:10.1021/jz101073p
  • Mei D., R.J. Rousseau, S.M. Kathmann, V.A. Glezakou, M.H. Engelhard, W. Jiang, and C.M. Wang, et al. 2010. "Ethanol synthesis from syngas over Rh-based/SiO2 catalysts: A combined experimental and theoretical modeling study." Journal of Catalysis 271, no. 2:325-342. PNNL-SA-68644.
  • Mudiyanselage K., D. Mei, C. Yi, C. Yi, J.F. Weaver, and J. Szanyi. 2010. "Formation, characterization and reactivity of adsorbed oxygen on BaO/Pt(111)." Journal of Physical Chemistry C 114, no. 47:20195-20206. PNNL-SA-76903.
  • 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, no. 8:5551-5558. PNNL-SA-68988. doi:10.1021/la903836v


  • 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, no. 42:18296-18303. PNNL-SA-67379. doi:10.1021/jp906873t
  • Deskins N.A., D. Mei, and M. Dupuis. 2009. "Adsorption and diffusion of a single Pt atom on gamma-Al2O3 surfaces." Surface Science 603, no. 17:2793-2807. PNNL-SA-66836.
  • Kwak J., D. Mei, C.W. Yi, D. Kim, C.H. 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, no. 1:17-22. PNNL-SA-60222.
  • Kwak J., J.Z. Hu, D. Mei, C.W. Yi, D. Kim, C.H. Peden, and L. Allard, et al. 2009. "Coordinatively unsaturated Al3+ centers as binding sites for active catalyst phases on ?-Al2O3." Science 325, no. 5948:1670-1673. PNNL-SA-67165. doi:10.1126/science.1176745
  • Mei D., L. Xu, and G.A. Henkelman. 2009. "Potential Energy Surface of Methanol Decomposition on Cu(110)." Journal of Physical Chemistry C 113, no. 11:4522-4537. PNNL-SA-61917.
  • Mei D., M. Neurock, and C. Smith. 2009. "Hydrogenation of Acetylene-Ethylene Mixtures over Pd and Pd-Ag Alloys: First-Principles Based Kinetic Monte Carlo Simulations." Journal of Catalysis 268, no. 2:181-195. PNNL-SA-65196.
  • Mei D., Q. Ge, J. Kwak, D. Kim, C.M. Verrier, J. Szanyi, and C.H. Peden. 2009. "Characterization of Surface and Bulk Nitrates of ?-Al2O3-Supported Alkaline Earth Oxides using Density Functional Theory." Physical Chemistry Chemical Physics. PCCP 11, no. 18:3380-3389. PNNL-SA-63194. doi:10.1039/b819347a
  • Mei D., Q. Ge, J. Szanyi, and C.H. Peden. 2009. "First-principles Analysis of NOx Adsorption on Anhydrous ?-Al2O3 Surfaces." Journal of Physical Chemistry C 113, no. 18:7779-7789. PNNL-SA-63583. doi:10.1021/jp8103563
  • Xu L., D. Mei, and G.A. Henkelman. 2009. "Adaptive kinetic Monte Carlo simulation of methanol decomposition on Cu(100)." Journal of Chemical Physics 131, no. 24:Art. No. 244520. PNNL-SA-67380. doi:10.1063/1.3281688


  • Mei D., L. Xu, and G.A. Henkelman. 2008. "Dimer Saddle Point Searches to Determine the Reactivity of Formate on Cu(111)." Journal of Catalysis 258, no. 1:44-51. PNNL-SA-59486. doi:10.1016/j.jcat.2008.05.024
  • Mei D., N.A. 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, no. 11:4257-4266. PNNL-SA-58492.
  • Mei D., Q. Ge, J. Kwak, D. Kim, J. Szanyi, and C.H. Peden. 2008. "Adsorption and Formation of BaO Overlayers on Gamma-Al2O3 Surfaces." Journal of Physical Chemistry C 112, no. 46:18050-18060. PNNL-SA-61350. doi:10.1021/jp806212z
  • Yang Y., C.A. Mims, R.S. Disselkamp, D. Mei, J. Kwak, J. Szanyi, and C.H. Peden, et al. 2008. "Isotope effects in methanol synthesis and the reactivity of copper formates on a Cu/SiO2 catalyst." Catalysis Letters 125, no. 3-4:201-208. PNNL-SA-60424. doi:10.1007/s10562-008-9592-4


  • Mei D., N.A. Deskins, and M. Dupuis. 2007. "A Density Functional Theory Study of Formaldehyde Adsorption on Ceria." Surface Science 601, no. 21:4993-5001. PNNL-SA-56123. doi:10.1016/j.susc.2007.08.027
  • Mei D., N.A. 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, no. 28:10514-10522. PNNL-SA-54165.

Science at PNNL

Core Research Areas

User Facilities

Centers & Institutes

Research Highlights

View All Research Highlights & Staff Accomplishments

RSS Feed