Active sites for CO 2 hydrogenation to methanol on Cu/ZnO catalysts

Kattel, Shyam; Ramírez, Pedro J.; Chen, Jingguang G.; Rodriguez, José A.; Liu, Ping

doi:10.1126/science.aal3573

Active sites for CO ₂ hydrogenation to methanol on Cu/ZnO catalysts

Journal Article · Thu Mar 23 00:00:00 UTC 2017 · Science

DOI:https://doi.org/10.1126/science.aal3573· OSTI ID:1434385

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1434385

Alternate ID(s):: OSTI ID: 1377055

Report Number(s):: BNL--114202-2017-JA; /sci/355/6331/1296.atom

Journal Information:: Science, Journal Name: Science Journal Issue: 6331 Vol. 355; ISSN 0036-8075

Publisher:: American Association for the Advancement of Science (AAAS)Copyright Statement

Country of Publication:: United States

Language:: English

References (43)

Morphology-Dependent Interactions of ZnO with Cu Nanoparticles at the Materials’ Interface in Selective Hydrogenation of CO2 to CH3OH Liao, Fenglin; Huang, Yaqun; Ge, Junwei Angewandte Chemie International Edition, Vol. 50, Issue 9 https://doi.org/10.1002/anie.201007108	journal	January 2011
Chemical Activity of Thin Oxide Layers: Strong Interactions with the Support Yield a New Thin-Film Phase of ZnO Schott, Vadim; Oberhofer, Harald; Birkner, Alexander Angewandte Chemie International Edition, Vol. 52, Issue 45 https://doi.org/10.1002/anie.201302315	journal	September 2013
Quantification of Zinc Atoms in a Surface Alloy on Copper in an Industrial-Type Methanol Synthesis Catalyst Kuld, Sebastian; Conradsen, Christian; Moses, Poul Georg Angewandte Chemie International Edition, Vol. 53, Issue 23 https://doi.org/10.1002/anie.201311073	journal	April 2014
Counting of Oxygen Defects versus Metal Surface Sites in Methanol Synthesis Catalysts by Different Probe Molecules Fichtl, Matthias B.; Schumann, Julia; Kasatkin, Igor Angewandte Chemie International Edition, Vol. 53, Issue 27 https://doi.org/10.1002/anie.201400575	journal	May 2014
Formation of a ZnO Overlayer in Industrial Cu/ZnO/Al ₂ O ₃ Catalysts Induced by Strong Metal-Support Interactions Lunkenbein, Thomas; Schumann, Julia; Behrens, Malte Angewandte Chemie International Edition, Vol. 54, Issue 15 https://doi.org/10.1002/anie.201411581	journal	February 2015
Operando Synchrotron X-ray Powder Diffraction and Modulated-Excitation Infrared Spectroscopy Elucidate the CO ₂ Promotion on a Commercial Methanol Synthesis Catalyst Martin, Oliver; Mondelli, Cecilia; Cervellino, Antonio Angewandte Chemie International Edition, Vol. 55, Issue 37 https://doi.org/10.1002/anie.201603204	journal	July 2016
Promoting the Synthesis of Methanol: Understanding the Requirements for an Industrial Catalyst for the Conversion of CO ₂ Behrens, Malte Angewandte Chemie International Edition, Vol. 55, Issue 48 https://doi.org/10.1002/anie.201607600	journal	October 2016
The Potential of Microstructural Optimization in Metal/Oxide Catalysts: Higher Intrinsic Activity of Copper by Partial Embedding of Copper Nanoparticles Behrens, Malte; Furche, Andreas; Kasatkin, Igor ChemCatChem, Vol. 2, Issue 7 https://doi.org/10.1002/cctc.201000017	journal	April 2010
The Mechanism of CO and CO ₂ Hydrogenation to Methanol over Cu-Based Catalysts Studt, Felix; Behrens, Malte; Kunkes, Edward L. ChemCatChem, Vol. 7, Issue 7 https://doi.org/10.1002/cctc.201500123	journal	March 2015
A Surface Science Investigation of Methanol Synthesis over a Zn-Deposited Polycrystalline Cu Surface Nakamura, J.; Nakamura, I.; Uchijima, T. Journal of Catalysis, Vol. 160, Issue 1 https://doi.org/10.1006/jcat.1996.0124	journal	April 1996
Methanol Synthesis and Reverse Water–Gas Shift Kinetics over Cu(110) Model Catalysts: Structural Sensitivity Yoshihara, Jun; Campbell, Charles T. Journal of Catalysis, Vol. 161, Issue 2 https://doi.org/10.1006/jcat.1996.0240	journal	July 1996
In Situ Investigations of Structural Changes in Cu/ZnO Catalysts Grunwaldt, J. -D; Molenbroek, A. M.; Topsøe, N. -Y Journal of Catalysis, Vol. 194, Issue 2 https://doi.org/10.1006/jcat.2000.2930	journal	September 2000
Cu/ZnO(0001̄) and ZnOx/Cu(111): Model catalysts for methanol synthesis Campbell, Charles T.; Daube, Karen A.; White, J. M. Surface Science, Vol. 182, Issue 3 https://doi.org/10.1016/0039-6028(87)90013-6	journal	April 1987
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Oxidation of a Zn-deposited Cu() surface studied by XPS and STM Sano, M.; Adaniya, T.; Fujitani, T. Surface Science, Vol. 514, Issue 1-3 https://doi.org/10.1016/S0039-6028(02)01639-4	journal	August 2002
Molecular-level descriptions of surface chemistry in kinetic models using density functional theory Gokhale, Amit A.; Kandoi, Shampa; Greeley, Jeffrey P. Chemical Engineering Science, Vol. 59, Issue 22-23 https://doi.org/10.1016/j.ces.2004.09.038	journal	November 2004
The Cu–ZnO synergy in methanol synthesis Part 3: Impact of the composition of a selective Cu@ZnO core–shell catalyst on methanol rate explained by experimental studies and a concentric spheres model Tisseraud, Céline; Comminges, Clément; Pronier, Stéphane Journal of Catalysis, Vol. 343 https://doi.org/10.1016/j.jcat.2015.12.005	journal	November 2016
Hydrogenation of CO ₂ to Methanol on CeO _x /Cu(111) and ZnO/Cu(111) Catalysts: Role of the Metal–Oxide Interface and Importance of Ce ³⁺ Sites Senanayake, Sanjaya D.; Ramírez, Pedro J.; Waluyo, Iradwikanari The Journal of Physical Chemistry C, Vol. 120, Issue 3 https://doi.org/10.1021/acs.jpcc.5b12012	journal	January 2016
Reaction Network of Methanol Synthesis over Cu/ZnO Nanocatalysts Martínez-Suárez, Luis; Siemer, Niklas; Frenzel, Johannes ACS Catalysis, Vol. 5, Issue 7 https://doi.org/10.1021/acscatal.5b00442	journal	June 2015
Hydrogenation of CO ₂ to Methanol: Importance of Metal–Oxide and Metal–Carbide Interfaces in the Activation of CO ₂ Rodriguez, José A.; Liu, Ping; Stacchiola, Dario J. ACS Catalysis, Vol. 5, Issue 11 https://doi.org/10.1021/acscatal.5b01755	journal	October 2015
Surface-Bound Intermediates in Low-Temperature Methanol Synthesis on Copper: Participants and Spectators Yang, Yong; Mei, Donghai; Peden, Charles H. F. ACS Catalysis, Vol. 5, Issue 12 https://doi.org/10.1021/acscatal.5b02060	journal	November 2015
Mechanism of Methanol Synthesis on Cu through CO ₂ and CO Hydrogenation Grabow, L. C.; Mavrikakis, M. ACS Catalysis, Vol. 1, Issue 4 https://doi.org/10.1021/cs200055d	journal	February 2011
Highly Active Au/δ-MoC and Cu/δ-MoC Catalysts for the Conversion of CO ₂ : The Metal/C Ratio as a Key Factor Defining Activity, Selectivity, and Stability Posada-Pérez, Sergio; Ramírez, Pedro J.; Evans, Jaime Journal of the American Chemical Society, Vol. 138, Issue 26 https://doi.org/10.1021/jacs.6b04529	journal	June 2016
Optimizing Binding Energies of Key Intermediates for CO ₂ Hydrogenation to Methanol over Oxide-Supported Copper Kattel, Shyam; Yan, Binhang; Yang, Yixiong Journal of the American Chemical Society, Vol. 138, Issue 38 https://doi.org/10.1021/jacs.6b05791	journal	September 2016
Structure-Dependent Kinetics for Synthesis and Decomposition of Formate Species over Cu(111) and Cu(110) Model Catalysts Nakano, Haruhisa; Nakamura, Isao; Fujitani, Tadahiro The Journal of Physical Chemistry B, Vol. 105, Issue 7 https://doi.org/10.1021/jp002644z	journal	February 2001
STM Study of Copper Growth on ZnO(0001)−Zn and ZnO(0001̄)−O Surfaces Koplitz, Lynn Vogel; Dulub, Olga; Diebold, Ulrike The Journal of Physical Chemistry B, Vol. 107, Issue 38 https://doi.org/10.1021/jp0352175	journal	September 2003
Stable amorphous georgeite as a precursor to a high-activity catalyst Kondrat, Simon A.; Smith, Paul J.; Wells, Peter P. Nature, Vol. 531, Issue 7592 https://doi.org/10.1038/nature16935	journal	February 2016
Structure sensitivity of Cu and CuZn catalysts relevant to industrial methanol synthesis van den Berg, Roy; Prieto, Gonzalo; Korpershoek, Gerda Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms13057	journal	October 2016
Catalytic reduction of CO ₂ by H ₂ for synthesis of CO, methanol and hydrocarbons: challenges and opportunities Porosoff, Marc D.; Yan, Binhang; Chen, Jingguang G. Energy & Environmental Science, Vol. 9, Issue 1 https://doi.org/10.1039/C5EE02657A	journal	January 2016
Fundamental studies of methanol synthesis from CO2 hydrogenation on Cu(111), Cu clusters, and Cu/ZnO(0001̄) Yang, Yixiong; Evans, Jaime; Rodriguez, Jose A. Physical Chemistry Chemical Physics, Vol. 12, Issue 33 https://doi.org/10.1039/c001484b	journal	January 2010
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
Coadsorption studies of CO and H ₂ on ZnO Griffin, G. L.; Yates, J. T. The Journal of Chemical Physics, Vol. 77, Issue 7 https://doi.org/10.1063/1.444241	journal	October 1982
Methanol synthesis on ZnO(0001¯). IV. Reaction mechanisms and electronic structure Frenzel, Johannes; Marx, Dominik The Journal of Chemical Physics, Vol. 141, Issue 12 https://doi.org/10.1063/1.4896053	journal	September 2014
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Accurate and simple analytic representation of the electron-gas correlation energy Perdew, John P.; Wang, Yue Physical Review B, Vol. 45, Issue 23, p. 13244-13249 https://doi.org/10.1103/PhysRevB.45.13244	journal	June 1992
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Efficient Monte Carlo methods for the simulation of catalytic surface reactions Lukkien, J. J.; Segers, J. P. L.; Hilbers, P. A. J. Physical Review E, Vol. 58, Issue 2 https://doi.org/10.1103/PhysRevE.58.2598	journal	August 1998
The Active Site of Methanol Synthesis over Cu/ZnO/Al₂O₃ Industrial Catalysts Behrens, M.; Studt, F.; Kasatkin, I. Science, Vol. 336, Issue 6083, p. 893-897 https://doi.org/10.1126/science.1219831	journal	April 2012
Highly active copper-ceria and copper-ceria-titania catalysts for methanol synthesis from CO2 Graciani, J.; Mudiyanselage, K.; Xu, F. Science, Vol. 345, Issue 6196 https://doi.org/10.1126/science.1253057	journal	July 2014
Quantifying the promotion of Cu catalysts by ZnO for methanol synthesis Kuld, S.; Thorhauge, M.; Falsig, H. Science, Vol. 352, Issue 6288 https://doi.org/10.1126/science.aaf0718	journal	May 2016
Kinetic Prefactors of Reactions on Solid Surfaces Campbell, Charles T.; Árnadóttir, Líney; Sellers, Jason R. V. Zeitschrift für Physikalische Chemie, Vol. 227, Issue 9-11 https://doi.org/10.1524/zpch.2013.0395	journal	January 2013

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