Dynamic Copper Site Redispersion through Atom Trapping in Zeolite Defects

Purdy, Stephen C.; Collinge, Gregory B.; Zhang, Junyan; Borate, Shivangi N.; Unocic, Kinga A.; Wu, Qiyuan; Wegener, Evan C.; Kropf, A. Jeremy; Samad, Nohor River; Yuk, Simuck F.; Zhang, Difan; Habas, Susan; Krause, Theodore R.; Harris, James W.; Lee, Mal-Soon; Glezakou, Vassiliki-Alexandra; Rousseau, Roger; Sutton, Andrew D.; Li, Zhenglong

doi:10.1021/jacs.3c13302

Title: Dynamic Copper Site Redispersion through Atom Trapping in Zeolite Defects

Journal Article · 10 March 2024 · Journal of the American Chemical Society

DOI: https://doi.org/10.1021/jacs.3c13302 · OSTI ID:2329427

^[1];

^[2]; Zhang, Junyan ^[1]; Borate, Shivangi N. ^[3];

^[4]; Wu, Qiyuan ^[5]; Wegener, Evan C. ^[6];

^[6]; Samad, Nohor River ^[3];

^[7];

^[2];

^[5]; Krause, Theodore R. ^[6];

^[3];

^[2];

^[1];

^[8]

Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
Univ. of Alabama, Tuscaloosa, AL (United States)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)
National Renewable Energy Laboratory (NREL), Golden, CO (United States). Catalytic Carbon Transformation and Scale-Up Center
Argonne National Laboratory (ANL), Argonne, IL (United States)
United States Military Academy, West Point, NY (United States)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Zhejiang Univ., Hangzhou (China)

Single-site copper-based catalysts have shown remarkable activity and selectivity for a variety of reactions. However, deactivation by sintering in high-temperature reducing environments remains a challenge and often limits their use due to irreversible structural changes to the catalyst. Here, we report zeolite-based copper catalysts in which copper oxide agglomerates formed after reaction can be repeatedly redispersed back to single sites using an oxidative treatment in air at 550 °C. Under different environments, single-site copper in Cu–Zn–Y/deAlBeta undergoes dynamic changes in structure and oxidation state that can be tuned to promote the formation of key active sites while minimizing deactivation through Cu sintering. For example, single-site Cu²⁺ reduces to Cu¹⁺ after catalyst pretreatment (270 °C, 101 kPa H₂) and further to Cu0 nanoparticles under reaction conditions (270–350 °C, 7 kPa EtOH, 94 kPa H₂) or accelerated aging (400–450 °C, 101 kPa H₂). After regeneration at 550 °C in air, agglomerated CuO was dispersed back to single sites in the presence and absence of Zn and Y, which was verified by imaging, in situ spectroscopy, and catalytic rate measurements. Ab initio molecular dynamics simulations show that solvation of CuO monomers by water facilitates their transport through the zeolite pore, and condensation of the CuO monomer with a fully protonated silanol nest entraps copper and reforms the single-site structure. Importantly, the capability of silanol nests to trap and stabilize copper single sites under oxidizing conditions could extend the use of single-site copper catalysts to a wider variety of reactions and allows for a simple regeneration strategy for copper single-site catalysts.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Pacific Northwest National Laboratory (PNNL), Richland, WA (United States); Argonne National Laboratory (ANL), Argonne, IL (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Bioenergy Technologies Office (BETO); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)

Grant/Contract Number:: AC36-08GO28308; AC05-00OR22725; AC05-76RL01830; AC02-06CH11357

OSTI ID:: 2329427

Alternate ID(s):: OSTI ID: 2333816; OSTI ID: 2426579; OSTI ID: 2480849

Report Number(s):: NREL/JA--5100-88020; MainId:88795; UUID:2e25e799-3cdd-422a-8567-b6736e2257af; MainAdminId:72194

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 12 Vol. 146; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

References (86)

Influence of chlorine content on the behavior of Pt-Re/Al2O3 catalyst for naphtha reforming Verderone, R. J.; Pieck, C. L.; Sad, M. R. Applied Catalysis, Vol. 21, Issue 2 https://doi.org/10.1016/S0166-9834(00)81357-3	journal	March 1986
Percolating behavior of sintered random packings of spheres Bertei, A.; Choi, H. -W.; Pharoah, J. G. Powder Technology, Vol. 231 https://doi.org/10.1016/j.powtec.2012.07.041	journal	November 2012
Size-Dependent Reaction Mechanism and Kinetics for Propane Dehydrogenation over Pt Catalysts Zhu, Jun; Yang, Ming-Lei; Yu, Yingda ACS Catalysis, Vol. 5, Issue 11 https://doi.org/10.1021/acscatal.5b01423	journal	September 2015
Development of Pore Morphology During Nitrate Group Removal by Calcination of Mesoporous Ce_xZr_1-x-y-zY_yLa_zO_2−δ Powders Prates da Costa, Eric; Hofmann, Alexander; Göbel, Ulrich Langmuir, Vol. 38, Issue 27 https://doi.org/10.1021/acs.langmuir.2c00875	journal	June 2022
Structure prediction drives materials discovery Oganov, Artem R.; Pickard, Chris J.; Zhu, Qiang Nature Reviews Materials, Vol. 4, Issue 5 https://doi.org/10.1038/s41578-019-0101-8	journal	April 2019
Structure of the diamminecopper(I) ion in solution. An X-ray absorption spectroscopic study Lamble, Geraldine; Moen, Arild; Nicholson, David G. Journal of the Chemical Society, Faraday Transactions, Vol. 90, Issue 15 https://doi.org/10.1039/ft9949002211	journal	January 1994
Metal Redispersion Strategies for Recycling of Supported Metal Catalysts: A Perspective Morgan, Kevin; Goguet, Alexandre; Hardacre, Christopher ACS Catalysis, Vol. 5, Issue 6 https://doi.org/10.1021/acscatal.5b00535	journal	May 2015
Ab initio calculation of the dynamical properties of PPP and PPV Sousa, R. L. de; Alves, H. W. Leite Brazilian Journal of Physics, Vol. 36, Issue 2a https://doi.org/10.1590/S0103-97332006000300072	journal	January 2006
Controlling Dynamic Structural Transformation of Atomically Dispersed CuO _x Species and Influence on Their Catalytic Performances Liu, Annai; Liu, Lichen; Cao, Yuan ACS Catalysis, Vol. 9, Issue 11 https://doi.org/10.1021/acscatal.9b02773	journal	September 2019
Size and Support Effects for the Water–Gas Shift Catalysis over Gold Nanoparticles Supported on Model Al ₂ O ₃ and TiO ₂ Shekhar, Mayank; Wang, Jun; Lee, Wen-Sheng Journal of the American Chemical Society, Vol. 134, Issue 10 https://doi.org/10.1021/ja210083d	journal	February 2012
Anharmonicity and Confinement in Zeolites: Structure, Spectroscopy, and Adsorption Free Energy of Ethanol in H-ZSM-5 Alexopoulos, Konstantinos; Lee, Mal-Soon; Liu, Yue The Journal of Physical Chemistry C, Vol. 120, Issue 13 https://doi.org/10.1021/acs.jpcc.6b00923	journal	March 2016
Predicting phase and chemical equilibrium using the convex hull of the Gibbs free energy Hildebrandt, D.; Glasser, D. The Chemical Engineering Journal and the Biochemical Engineering Journal, Vol. 54, Issue 3 https://doi.org/10.1016/0923-0467(94)00202-9	journal	July 1994
Active sites for CO ₂ hydrogenation to methanol on Cu/ZnO catalysts Kattel, Shyam; Ramírez, Pedro J.; Chen, Jingguang G. Science, Vol. 355, Issue 6331 https://doi.org/10.1126/science.aal3573	journal	March 2017
Sintering of nickel steam-reforming catalysts Sehested, Jens Journal of Catalysis, Vol. 217, Issue 2 https://doi.org/10.1016/S0021-9517(03)00075-7	journal	July 2003
Studies on the pre-edge region of the X-ray absorption spectra of copper( I ) oxide and the diamminecopper( I ) ion Moen, Arild; Nicholson, David G.; Rønning, Magnus J. Chem. Soc., Faraday Trans., Vol. 91, Issue 18 https://doi.org/10.1039/FT9959103189	journal	January 1995
Free energy from constrained molecular dynamics Sprik, Michiel; Ciccotti, Giovanni The Journal of Chemical Physics, Vol. 109, Issue 18 https://doi.org/10.1063/1.477419	journal	November 1998
Structural Interconversion between Agglomerated Palladium Domains and Mononuclear Pd(II) Cations in Chabazite Zeolites Lardinois, Trevor M.; Bates, Jason S.; Lippie, Harrison H. Chemistry of Materials, Vol. 33, Issue 5 https://doi.org/10.1021/acs.chemmater.0c04465	journal	February 2021
Correlation between Structural and Catalytic Properties of Copper Supported on Porous Alumina for the Ethanol Dehydrogenation Reaction Cassinelli, Wellington H.; Martins, Leandro; Passos, Aline R. ChemCatChem, Vol. 7, Issue 11 https://doi.org/10.1002/cctc.201500112	journal	May 2015
The role of sulfur in deactivation of Pt/MgAl2O4 for propane dehydrogenation Rennard, R. Journal of Catalysis, Vol. 98, Issue 2 https://doi.org/10.1016/0021-9517(86)90312-X	journal	April 1986
Introducing structural sensitivity into adsorption–energy scaling relations by means of coordination numbers Calle-Vallejo, Federico; Loffreda, David; Koper, Marc T. M. Nature Chemistry, Vol. 7, Issue 5 https://doi.org/10.1038/nchem.2226	journal	April 2015
Stable platinum nanoparticles on specific MgAl2O4 spinel facets at high temperatures in oxidizing atmospheres Li, Wei-Zhen; Kovarik, Libor; Mei, Donghai Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms3481	journal	September 2013
Platinum Nanoclusters’ Size and Surface Structure Sensitivity of Catalytic Reactions Rioux, Robert M.; Song, Hyunjoon; Yang, Peidong Metal Nanoclusters in Catalysis and Materials Science: The Issue of Size Control, p. 149-166 https://doi.org/10.1016/B978-044453057-8.50009-X	book	January 2008
Progress and Perspectives of Electrochemical CO ₂ Reduction on Copper in Aqueous Electrolyte Nitopi, Stephanie; Bertheussen, Erlend; Scott, Soren B. Chemical Reviews, Vol. 119, Issue 12 https://doi.org/10.1021/acs.chemrev.8b00705	journal	April 2019
Coking- and Sintering-Resistant Palladium Catalysts Achieved Through Atomic Layer Deposition Lu, Junling; Fu, Baosong; Kung, Mayfair C. Science, Vol. 335, Issue 6073 https://doi.org/10.1126/science.1212906	journal	March 2012
Particle Size Effects in the Catalytic Electroreduction of CO ₂ on Cu Nanoparticles Reske, Rulle; Mistry, Hemma; Behafarid, Farzad Journal of the American Chemical Society, Vol. 136, Issue 19 https://doi.org/10.1021/ja500328k	journal	May 2014
Heterogeneous Catalyst Deactivation and Regeneration: A Review Argyle, Morris; Bartholomew, Calvin Catalysts, Vol. 5, Issue 1 https://doi.org/10.3390/catal5010145	journal	February 2015
Water: A promoter of ammonia selective catalytic reduction over copper-exchanged LTA zeolites Liu, Yang; Xue, Wenjuan; Seo, Seungwan Applied Catalysis B: Environmental, Vol. 294 https://doi.org/10.1016/j.apcatb.2021.120244	journal	October 2021
Particle size distributions in heterogeneous catalysts: What do they tell us about the sintering mechanism? Datye, Abhaya K.; Xu, Qing; Kharas, Karl C. Catalysis Today, Vol. 111, Issue 1-2 https://doi.org/10.1016/j.cattod.2005.10.013	journal	January 2006
Recent advances in catalytic hydrogenation of carbon dioxide Wang, Wei; Wang, Shengping; Ma, Xinbin Chemical Society Reviews, Vol. 40, Issue 7 https://doi.org/10.1039/c1cs15008a	journal	January 2011
Constrained reaction coordinate dynamics for the simulation of rare events Carter, E. A.; Ciccotti, Giovanni; Hynes, James T. Chemical Physics Letters, Vol. 156, Issue 5 https://doi.org/10.1016/S0009-2614(89)87314-2	journal	April 1989
cp2k: atomistic simulations of condensed matter systems Hutter, Jürg; Iannuzzi, Marcella; Schiffmann, Florian Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 1 https://doi.org/10.1002/wcms.1159	journal	June 2013
Thermal and steam stability of commercial hydroprocessing catalysts Hopkins, P. Donald; Meyers, Bernard L. Industrial & Engineering Chemistry Product Research and Development, Vol. 22, Issue 3 https://doi.org/10.1021/i300011a007	journal	September 1983
Wavelet analysis of extended x-ray absorption fine structure data Funke, H.; Scheinost, A. C.; Chukalina, M. Physical Review B, Vol. 71, Issue 9 https://doi.org/10.1103/PhysRevB.71.094110	journal	March 2005
Sintering and redispersion of Pt/γ-Al2O3 catalysts: a kinetic model Monzón, A.; Garetto, T. F.; Borgna, A. Applied Catalysis A: General, Vol. 248, Issue 1-2 https://doi.org/10.1016/S0926-860X(03)00300-4	journal	August 2003
Isolated Metal Sites in Cu–Zn–Y/Beta for Direct and Selective Butene-Rich C ₃₊ Olefin Formation from Ethanol Zhang, Junyan; Wegener, Evan C.; Samad, Nohor River ACS Catalysis, Vol. 11, Issue 15 https://doi.org/10.1021/acscatal.1c02177	journal	July 2021
Sintering-Resistant Nanoparticles in Wide-Mouthed Compartments for Sustained Catalytic Performance Liu, Jia; Ji, Qingmin; Imai, Tsubasa Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/srep41773	journal	February 2017
Theoretical x-ray absorption fine structure standards Rehr, J. J.; Mustre de Leon, J.; Zabinsky, S. I. Journal of the American Chemical Society, Vol. 113, Issue 14 https://doi.org/10.1021/ja00014a001	journal	July 1991
An NMR study of acid sites on chlorided alumina catalysts using trimethylphosphine as a probe Sang, Hong; Chu, Hon Yue; Lunsford, Jack H. Catalysis Letters, Vol. 26, Issue 3-4 https://doi.org/10.1007/BF00810596	journal	January 1994
Surface and bulk properties of Cu–ZSM-5 and Cu/Al2O3 solids during redox treatments. Correlation with the selective reduction of nitric oxide by hydrocarbons Praliaud, H. Applied Catalysis B: Environmental, Vol. 16, Issue 4 https://doi.org/10.1016/S0926-3373(97)00093-3	journal	May 1998
Dynamic multinuclear sites formed by mobilized copper ions in NO _x selective catalytic reduction Paolucci, Christopher; Khurana, Ishant; Parekh, Atish A. Science, Vol. 357, Issue 6354 https://doi.org/10.1126/science.aan5630	journal	August 2017
Ethanol dehydrogenative reactions catalyzed by copper supported on porous Al–Mg mixed oxides Petrolini, Davi D.; Cassinelli, Wellington H.; Pereira, Cristiane A. RSC Advances, Vol. 9, Issue 6 https://doi.org/10.1039/C8RA10076D	journal	January 2019
ATHENA , ARTEMIS , HEPHAESTUS : data analysis for X-ray absorption spectroscopy using IFEFFIT Ravel, B.; Newville, M. Journal of Synchrotron Radiation, Vol. 12, Issue 4 https://doi.org/10.1107/S0909049505012719	journal	June 2005
Kinetic and Thermodynamic Factors Influencing Palladium Nanoparticle Redispersion into Mononuclear Pd(II) Cations in Zeolite Supports Lardinois, Trevor M.; Mandal, Keka; Yadav, Vamakshi The Journal of Physical Chemistry C, Vol. 126, Issue 19 https://doi.org/10.1021/acs.jpcc.2c01613	journal	May 2022
Insights of the Dynamic Copper Active Sites in Ethylene Oxychlorination Studied by the Multivariate UV–vis–NIR Resolution Kinetic Approach Ma, Hongfei; Gopakumar, Jithin; Zhang, Wei Industrial & Engineering Chemistry Research, Vol. 60, Issue 26 https://doi.org/10.1021/acs.iecr.1c01779	journal	June 2021
Classical atomistic simulations of surfaces and heterogeneous interfaces with the charge-optimized many body (COMB) potentials Liang, Tao; Shan, Tzu-Ray; Cheng, Yu-Ting Materials Science and Engineering: R: Reports, Vol. 74, Issue 9 https://doi.org/10.1016/j.mser.2013.07.001	journal	September 2013
Influence of the nitric acid treatment on Al removal, framework composition and acidity of BEA zeolite investigated by XRD, FTIR and NMR Baran, Rafal; Millot, Yannick; Onfroy, Thomas Microporous and Mesoporous Materials, Vol. 163 https://doi.org/10.1016/j.micromeso.2012.06.055	journal	November 2012
Relating Rates of Catalyst Sintering to the Disappearance of Individual Nanoparticles during Ostwald Ripening Challa, Sivakumar R.; Delariva, Andrew T.; Hansen, Thomas W. Journal of the American Chemical Society, Vol. 133, Issue 51 https://doi.org/10.1021/ja208324n	journal	December 2011
Continuous Partial Oxidation of Methane to Methanol Catalyzed by Diffusion-Paired Copper Dimers in Copper-Exchanged Zeolites Dinh, Kimberly T.; Sullivan, Mark M.; Narsimhan, Karthik Journal of the American Chemical Society, Vol. 141, Issue 29 https://doi.org/10.1021/jacs.9b04906	journal	June 2019
Kinetic study of the dehydrogenation of ethanol Franckaerts, J.; Froment, G. F. Chemical Engineering Science, Vol. 19, Issue 10 https://doi.org/10.1016/0009-2509(64)85092-2	journal	October 1964
Guiding the design of oxidation-resistant Fe-based single atom alloy catalysts with insights from configurational space Hensley, Alyssa J. R.; Collinge, Greg; Wang, Yong The Journal of Chemical Physics, Vol. 154, Issue 17 https://doi.org/10.1063/5.0048698	journal	May 2021
Separable dual-space Gaussian pseudopotentials Goedecker, S.; Teter, M.; Hutter, J. Physical Review B, Vol. 54, Issue 3 https://doi.org/10.1103/PhysRevB.54.1703	journal	July 1996
Coverage-Dependent Adsorption of Hydrogen on Fe(100): Determining Catalytically Relevant Surface Structures via Lattice Gas Models Hensley, Alyssa J. R.; Collinge, Greg; Wang, Yong The Journal of Physical Chemistry C, Vol. 124, Issue 13 https://doi.org/10.1021/acs.jpcc.9b11945	journal	February 2020
There and Back Again: The Unique Nature of Copper in Ambient Pressure Dried-Silica Aerogels Kristiansen, Tina; Støvneng, Jon A.; Einarsrud, Mari-Ann The Journal of Physical Chemistry C, Vol. 116, Issue 38 https://doi.org/10.1021/jp305549j	journal	September 2012
A unified formulation of the constant temperature molecular dynamics methods Nosé, Shuichi The Journal of Chemical Physics, Vol. 81, Issue 1 https://doi.org/10.1063/1.447334	journal	July 1984
Catalytic Oxidation of Methane into Methanol over Copper-Exchanged Zeolites with Oxygen at Low Temperature Narsimhan, Karthik; Iyoki, Kenta; Dinh, Kimberly ACS Central Science, Vol. 2, Issue 6 https://doi.org/10.1021/acscentsci.6b00139	journal	April 2016
Optical spectroscopy of copper clusters: Atom to bulk Moskovits, M. The Journal of Chemical Physics, Vol. 67, Issue 9 https://doi.org/10.1063/1.435365	journal	January 1999
Equilibrium Thermodynamics de Oliveira, Mário J. Graduate Texts in Physics https://doi.org/10.1007/978-3-662-53207-2	book	January 2017
Sintering of Catalytic Nanoparticles: Particle Migration or Ostwald Ripening? Hansen, Thomas W.; DeLaRiva, Andrew T.; Challa, Sivakumar R. Accounts of Chemical Research, Vol. 46, Issue 8 https://doi.org/10.1021/ar3002427	journal	April 2013
The modern theory of alloys Faulkner, J. S. Progress in Materials Science, Vol. 27, Issue 1-2 https://doi.org/10.1016/0079-6425(82)90005-6	journal	January 1982
The Energetics of Supported Metal Nanoparticles: Relationships to Sintering Rates and Catalytic Activity Campbell, Charles T. Accounts of Chemical Research, Vol. 46, Issue 8 https://doi.org/10.1021/ar3003514	journal	April 2013
Sabatier principle of metal-support interaction for design of ultrastable metal nanocatalysts Hu, Sulei; Li, Wei-Xue Science, Vol. 374, Issue 6573 https://doi.org/10.1126/science.abi9828	journal	December 2021
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases VandeVondele, Joost; Hutter, Jürg The Journal of Chemical Physics, Vol. 127, Issue 11 https://doi.org/10.1063/1.2770708	journal	September 2007
Cu and Cu-Based Nanoparticles: Synthesis and Applications in Catalysis Gawande, Manoj B.; Goswami, Anandarup; Felpin, François-Xavier Chemical Reviews, Vol. 116, Issue 6 https://doi.org/10.1021/acs.chemrev.5b00482	journal	March 2016
Physicochemical properties of copper oxide loaded alumina in methane combustion Marion, Marie C.; Garbowski, Edouard; Primet, Michel Journal of the Chemical Society, Faraday Transactions, Vol. 86, Issue 17 https://doi.org/10.1039/ft9908603027	journal	January 1990
Stabilizing High Metal Loadings of Thermally Stable Platinum Single Atoms on an Industrial Catalyst Support Kunwar, Deepak; Zhou, Shulan; DeLaRiva, Andrew ACS Catalysis, Vol. 9, Issue 5 https://doi.org/10.1021/acscatal.8b04885	journal	February 2019
Influence of framework Al density in chabazite zeolites on copper ion mobility and reactivity during NOx selective catalytic reduction with NH3 Krishna, Siddarth H.; Goswami, Anshuman; Wang, Yujia Nature Catalysis, Vol. 6, Issue 3 https://doi.org/10.1038/s41929-023-00932-5	journal	March 2023
A transmission infrared cell design for temperature-controlled adsorption and reactivity studies on heterogeneous catalysts Cybulskis, Viktor J.; Harris, James W.; Zvinevich, Yury Review of Scientific Instruments, Vol. 87, Issue 10 https://doi.org/10.1063/1.4963665	journal	October 2016
Redistribution of copper in KCl-promoted CuCl2/ϒ-Al2O3 catalyst during oxychlorination of ethylene Sai Prasad, P. S.; Prasad, K. B. S.; Kanta Rao, P. Journal of Materials Science, Vol. 32, Issue 6, p. 1479-1482 https://doi.org/10.1023/A:1018558001967	journal	March 1997
The Effect of Size-Dependent Nanoparticle Energetics on Catalyst Sintering Campbell, C. T. Science, Vol. 298, Issue 5594 https://doi.org/10.1126/science.1075094	journal	October 2002
Synthesis of Ethanol via Syngas on Cu/SiO ₂ Catalysts with Balanced Cu ⁰ –Cu ⁺ Sites Gong, Jinlong; Yue, Hairong; Zhao, Yujun Journal of the American Chemical Society, Vol. 134, Issue 34 https://doi.org/10.1021/ja3034153	journal	May 2012
High resolution x‐ray absorption spectroscopy with absolute energy calibration for the determination of absorption edge energies Kraft, S.; Stümpel, J.; Becker, P. Review of Scientific Instruments, Vol. 67, Issue 3 https://doi.org/10.1063/1.1146657	journal	March 1996
A [Cu ₂ O] ²⁺ core in Cu-ZSM-5, the active site in the oxidation of methane to methanol Woertink, Julia S.; Smeets, Pieter J.; Groothaert, Marijke H. Proceedings of the National Academy of Sciences, Vol. 106, Issue 45 https://doi.org/10.1073/pnas.0910461106	journal	October 2009
Thermally stable single-atom platinum-on-ceria catalysts via atom trapping Jones, J.; Xiong, H.; DeLaRiva, A. T. Science, Vol. 353, Issue 6295 https://doi.org/10.1126/science.aaf8800	journal	July 2016
Effect of Collective Dynamics and Anharmonicity on Entropy in Heterogenous Catalysis: Building the Case for Advanced Molecular Simulations Collinge, Greg; Yuk, Simuck F.; Nguyen, Manh-Thuong ACS Catalysis, Vol. 10, Issue 16 https://doi.org/10.1021/acscatal.0c01501	journal	July 2020
Zeolite-encapsulated Cu nanoparticles with enhanced performance for ethanol dehydrogenation Lin, Lu; Cao, Peng; Pang, Jifeng Journal of Catalysis, Vol. 413 https://doi.org/10.1016/j.jcat.2022.07.014	journal	September 2022
Hierarchical Echinus-like Cu-MFI Catalysts for Ethanol Dehydrogenation Pang, Jifeng; Zheng, Mingyuan; Wang, Chan ACS Catalysis, Vol. 10, Issue 22 https://doi.org/10.1021/acscatal.0c03860	journal	November 2020
Temperature Effect on ¹ H Chemical Shift of Hydroxyl Groups in Zeolites and Their Catalytic Activities as Solid Acids Munakata, Hajime; Koyama, To-ru; Yashima, Tatsuaki The Journal of Physical Chemistry C, Vol. 116, Issue 27 https://doi.org/10.1021/jp3043945	journal	June 2012
Identification of a Selectivity Descriptor for Propane Dehydrogenation through Density Functional and Microkinetic Analysis on Pure Pd and Pd Alloys Seemakurthi, Ranga Rohit; Canning, Griffin; Wu, Zhenwei ACS Catalysis, Vol. 11, Issue 15 https://doi.org/10.1021/acscatal.1c01916	journal	July 2021
Redispersion of Sintered Pt/Al ₂ O ₃ Naphtha Reforming Catalysts: An in Situ Study Monitored by X-ray Absorption Spectroscopy Le Normand, François; Borgna, Armando; Garetto, Teresita F. The Journal of Physical Chemistry, Vol. 100, Issue 21 https://doi.org/10.1021/jp960080m	journal	January 1996
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
NWPEsSe: An Adaptive-Learning Global Optimization Algorithm for Nanosized Cluster Systems Zhang, Jun; Glezakou, Vassiliki-Alexandra; Rousseau, Roger Journal of Chemical Theory and Computation, Vol. 16, Issue 6 https://doi.org/10.1021/acs.jctc.9b01107	journal	May 2020
Catalytic hydrogenolysis and dehydrogenation over copper-nickel alloys Sinfelt, J. Journal of Catalysis, Vol. 24, Issue 2 https://doi.org/10.1016/0021-9517(72)90072-3	journal	February 1972
Mechanistic Understanding and the Rational Design of Sinter-Resistant Heterogeneous Catalysts Goodman, Emmett D.; Schwalbe, Jay A.; Cargnello, Matteo ACS Catalysis, Vol. 7, Issue 10 https://doi.org/10.1021/acscatal.7b01975	journal	September 2017
Single-Site Copper by Incorporation in Ambient Pressure Dried Silica Aerogel and Xerogel Systems: An X-ray Absorption Spectroscopy Study Kristiansen, Tina; Mathisen, Karina; Einarsrud, Mari-Ann The Journal of Physical Chemistry C, Vol. 115, Issue 39 https://doi.org/10.1021/jp2058782	journal	September 2011
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales Thompson, Aidan P.; Aktulga, H. Metin; Berger, Richard Computer Physics Communications, Vol. 271 https://doi.org/10.1016/j.cpc.2021.108171	journal	February 2022
Semiempirical GGA-type density functional constructed with a long-range dispersion correction Grimme, Stefan Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799 https://doi.org/10.1002/jcc.20495	journal	January 2006

Similar Records

Selectivity, mechanism, and deactivation in Cu-zeolite lean NOx catalysts

Conference · 1993 · OSTI ID:142004

Kharas, K C.C.; Robota, H J; Datye, A

Investigation of Cu Species in Dealuminated Beta Zeolite Studied by Operando Closed-Cell Gas Reaction STEM

Journal Article · 2023 · Microscopy and Microanalysis · OSTI ID:2000018

Unocic, Kinga A.; Purdy, Stephen C.; Allard, Lawrence F.; +14 more

Design, Synthesis, and Mechanistic Evaluation of Iron-Based Catalysis for Synthesis Gas Conversion to Fuels and Chemicals

Technical Report · 2007 · OSTI ID:962693

Iglesia, Enrique; Ishikawa, Akio; Ojeda, Manual; +1 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
catalysts
copper
extended x-ray absorption fine structure
nanoparticles
regeneration

Title: Dynamic Copper Site Redispersion through Atom Trapping in Zeolite Defects

Citation Formats

References (86)

Similar Records

Related Subjects