Selective Catalytic Reduction of NOx with NH3 over Cu/SSZ-13: Elucidating Dynamics of Cu Active Sites with In Situ UV–Vis Spectroscopy and DFT Calculations

[1]  M. Boronat,et al.  Mobility and Reactivity of Cu+ Species in Cu-CHA Catalysts under NH3-SCR-NOx Reaction Conditions: Insights from AIMD Simulations , 2021, JACS Au.

[2]  Zhongqi Liu,et al.  Unexpected increase in low-temperature NH3-SCR catalytic activity over Cu-SSZ-39 after hydrothermal aging , 2021 .

[3]  E. Tronconi,et al.  Transient Kinetic Analysis of Low-Temperature NH3-SCR over Cu-CHA Catalysts Reveals a Quadratic Dependence of Cu Reduction Rates on CuII , 2021 .

[4]  Do Heui Kim,et al.  Mobility of Cu Ions in Cu-SSZ-13 Determines the Reactivity of Selective Catalytic Reduction of NOx with NH3. , 2021, The journal of physical chemistry letters.

[5]  Yunbo Yu,et al.  Selective catalytic reduction of NOx with NH3: opportunities and challenges of Cu-based small-pore zeolites , 2021, National science review.

[6]  E. Tronconi,et al.  On the Redox Mechanism of Low-Temperature NH3-SCR over Cu-CHA: A Combined Experimental and Theoretical Study of the Reduction Half Cycle. , 2021, Angewandte Chemie.

[7]  Jinyong Luo,et al.  Kinetics and thermodynamics of ammonia solvation on Z2Cu, ZCuOH and ZCu sites in Cu-SSZ-13 – Implications for hydrothermal aging , 2021 .

[8]  E. Tronconi,et al.  An experimental and modelling study of the reactivity of adsorbed NH3 in the low temperature NH3-SCR reduction half-cycle over a Cu-CHA catalyst , 2020 .

[9]  E. Walter,et al.  Quantitative Cu Counting Methodologies for Cu/SSZ-13 Selective Catalytic Reduction Catalysts by Electron Paramagnetic Resonance Spectroscopy , 2020 .

[10]  A. Satsuma,et al.  Spectroscopic Evidence of Efficient Generation of Dicopper Intermediate in Selective Catalytic Reduction of NO over Cu-Ion-Exchanged Zeolites , 2020 .

[11]  E. Borfecchia,et al.  Structure and Reactivity of Oxygen-Bridged Diamino Dicopper(II) Complexes in Cu-Ion-Exchanged Chabazite Catalyst for NH3-Mediated Selective Catalytic Reduction , 2020, Journal of the American Chemical Society.

[12]  W. Schneider,et al.  Solvation and Mobilization of Copper Active Sites in Zeolites by Ammonia: Consequences for the Catalytic Reduction of Nitrogen Oxides. , 2020, Accounts of chemical research.

[13]  E. Walter,et al.  Probing Active-Site Relocation in Cu/SSZ-13 SCR Catalysts during Hydrothermal Aging by In Situ EPR Spectroscopy, Kinetics Studies, and DFT Calculations , 2020 .

[14]  Takashi Toyao,et al.  In Situ Spectroscopic Studies on the Redox Cycle of NH3−SCR over Cu−CHA Zeolites , 2020 .

[15]  Peter N. R. Vennestrøm,et al.  A Complete Multisite Reaction Mechanism for Low-Temperature NH3-SCR over Cu-CHA , 2020 .

[16]  Anmin Zheng,et al.  Violation or Abidance of Löwenstein’s Rule in Zeolites Under Synthesis Conditions? , 2019, ACS Catalysis.

[17]  E. Borfecchia,et al.  Evidence of Mixed‐Ligand Complexes in Cu−CHA by Reaction of Cu Nitrates with NO/NH3 at Low Temperature , 2019, ChemCatChem.

[18]  E. Tronconi,et al.  Speciation of Cu Cations in Cu-CHA Catalysts for NH3-SCR: Effects of SiO2/AlO3 Ratio and Cu-Loading Investigated by Transient Response Methods , 2019, ACS Catalysis.

[19]  C. Peden,et al.  Using Transient FTIR Spectroscopy to Probe Active Sites and Reaction Intermediates for Selective Catalytic Reduction of NO on Cu/SSZ-13 Catalysts , 2019, ACS Catalysis.

[20]  E. Borfecchia,et al.  Temperature-dependent dynamics of NH3-derived Cu species in the Cu-CHA SCR catalyst , 2019, Reaction Chemistry & Engineering.

[21]  E. Borfecchia,et al.  Dynamic CuII/CuI speciation in Cu-CHA catalysts by in situ Diffuse Reflectance UV–vis-NIR spectroscopy , 2019, Applied Catalysis A: General.

[22]  M. Boronat,et al.  Spectroscopic Evidence and Density Functional Theory (DFT) Analysis of Low-Temperature Oxidation of Cu+ to Cu2+NOx in Cu-CHA Catalysts: Implications for the SCR-NOx Reaction Mechanism , 2019, ACS Catalysis.

[23]  F. Ribeiro,et al.  Consequences of exchange-site heterogeneity and dynamics on the UV-visible spectrum of Cu-exchanged SSZ-13 , 2018, Chemical science.

[24]  G. He,et al.  Effects of NO2 Addition on the NH3-SCR over Small-Pore Cu–SSZ-13 Zeolites with Varying Cu Loadings , 2018, The Journal of Physical Chemistry C.

[25]  Jianjun Chen,et al.  Selective Catalytic Reduction of NOx with Ammonia over Copper Ion Exchanged SAPO‐47 Zeolites in a Wide Temperature Range , 2018 .

[26]  Di Wang,et al.  Nature of Cu Active Centers in Cu-SSZ-13 and Their Responses to SO2 Exposure , 2018 .

[27]  M. Engelhard,et al.  Toward Rational Design of Cu/SSZ-13 Selective Catalytic Reduction Catalysts: Implications from Atomic-Level Understanding of Hydrothermal Stability , 2017 .

[28]  Dimitrios K. Pappas,et al.  Methane to Methanol: Structure-Activity Relationships for Cu-CHA. , 2017, Journal of the American Chemical Society.

[29]  Sanliang Ling,et al.  Violations of Löwenstein's rule in zeolites , 2016, Chemical science.

[30]  F. Ribeiro,et al.  Dynamic multinuclear sites formed by mobilized copper ions in NOx selective catalytic reduction , 2017, Science.

[31]  K. Booksh,et al.  Formation of [Cu2O2]2+ and [Cu2O]2+ toward C–H Bond Activation in Cu-SSZ-13 and Cu-SSZ-39 , 2017 .

[32]  Donghai Mei,et al.  Selective Catalytic Reduction over Cu/SSZ-13: Linking Homo- and Heterogeneous Catalysis. , 2017, Journal of the American Chemical Society.

[33]  E. Borfecchia,et al.  The Cu-CHA deNOx Catalyst in Action: Temperature-Dependent NH3-Assisted Selective Catalytic Reduction Monitored by Operando XAS and XES. , 2016, Journal of the American Chemical Society.

[34]  F. Ribeiro,et al.  Catalysis in a Cage: Condition-Dependent Speciation and Dynamics of Exchanged Cu Cations in SSZ-13 Zeolites. , 2016, Journal of the American Chemical Society.

[35]  N. Washton,et al.  Effects of Si/Al ratio on Cu/SSZ-13 NH 3 -SCR catalysts: Implications for the active Cu species and the roles of Brønsted acidity , 2015 .

[36]  N. Washton,et al.  Effects of Alkali and Alkaline Earth Cocations on the Activity and Hydrothermal Stability of Cu/SSZ-13 NH3–SCR Catalysts , 2015 .

[37]  I. Hermans,et al.  Can Dynamics Be Responsible for the Complex Multipeak Infrared Spectra of NO Adsorbed to Copper(II) Sites in Zeolites? , 2015, Angewandte Chemie.

[38]  Todd J. Toops,et al.  In-situ DRIFTS measurements for the mechanistic study of NO oxidation over a commercial Cu-CHA catalyst , 2015 .

[39]  Elisa Borfecchia,et al.  A Consistent Reaction Scheme for the Selective Catalytic Reduction of Nitrogen Oxides with Ammonia , 2015 .

[40]  A. Corma,et al.  Ammonia-Containing Species Formed in Cu-Chabazite As Per In Situ EPR, Solid-State NMR, and DFT Calculations. , 2015, The journal of physical chemistry letters.

[41]  A. V. Soldatov,et al.  Revisiting the nature of Cu sites in the activated Cu-SSZ-13 catalyst for SCR reaction† †Electronic supplementary information (ESI) available: experimental section (sample description, in situ FTIR spectroscopy, synchrotron characterization, DFT-based analysis of XAS and XES data); XAS of hydrated C , 2014, Chemical science.

[42]  E. Walter,et al.  Understanding ammonia selective catalytic reduction kinetics over Cu/SSZ-13 from motion of the Cu ions , 2014 .

[43]  William F Schneider,et al.  Isolation of the copper redox steps in the standard selective catalytic reduction on Cu-SSZ-13. , 2014, Angewandte Chemie.

[44]  C. Peden,et al.  NO Chemisorption on Cu/SSZ-13: a Comparative Study from Infrared Spectroscopy and DFT Calculations , 2014 .

[45]  Peter N. R. Vennestrøm,et al.  Coordination Environment of Copper Sites in Cu-CHA Zeolite Investigated by Electron Paramagnetic Resonance , 2014 .

[46]  Peter N. R. Vennestrøm,et al.  Location of Cu2+ in CHA zeolite investigated by X-ray diffraction using the Rietveld/maximum entropy method , 2014, IUCrJ.

[47]  E. Borfecchia,et al.  Interaction of NH3 with Cu-SSZ-13 Catalyst: A Complementary FTIR, XANES, and XES Study. , 2014, The journal of physical chemistry letters.

[48]  A. Lipton,et al.  A common intermediate for N2 formation in enzymes and zeolites: side-on Cu-nitrosyl complexes. , 2013, Angewandte Chemie.

[49]  Peter N. R. Vennestrøm,et al.  Characterization of Cu-exchanged SSZ-13: a comparative FTIR, UV-Vis, and EPR study with Cu-ZSM-5 and Cu-β with similar Si/Al and Cu/Al ratios. , 2013, Dalton transactions.

[50]  Krishna Kamasamudram,et al.  NO oxidation: A probe reaction on Cu-SSZ-13 , 2013 .

[51]  Di Wang,et al.  In Situ-DRIFTS Study of Selective Catalytic Reduction of NOx by NH3 over Cu-Exchanged SAPO-34 , 2013 .

[52]  E. Walter,et al.  Structure–activity relationships in NH3-SCR over Cu-SSZ-13 as probed by reaction kinetics and EPR studies , 2013 .

[53]  C. Peden,et al.  Two different cationic positions in Cu-SSZ-13? , 2012, Chemical communications.

[54]  Raul F. Lobo,et al.  The ammonia selective catalytic reduction activity of copper-exchanged small-pore zeolites , 2011 .

[55]  A. Beale,et al.  Isolated Cu2+ ions: active sites for selective catalytic reduction of NO. , 2011, Chemical communications.

[56]  R. Schoonheydt.  UV-VIS-NIR spectroscopy and microscopy of heterogeneous catalysts. , 2010, Chemical Society reviews.

[57]  Russell G. Tonkyn,et al.  Excellent activity and selectivity of Cu-SSZ-13 in the selective catalytic reduction of NOx with NH3 , 2010 .

[58]  S. Grimme,et al.  A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. , 2010, The Journal of chemical physics.

[59]  Joost VandeVondele,et al.  Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases. , 2007, The Journal of chemical physics.

[60]  S. Phanichphant,et al.  Quantitative analysis of adsorbate concentrations by diffuse reflectance FT-IR. , 2007, Analytical chemistry.

[61]  Matthias Krack,et al.  Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals , 2005 .

[62]  Michele Parrinello,et al.  A hybrid Gaussian and plane wave density functional scheme , 1997 .

[63]  M. Teter,et al.  Separable dual-space Gaussian pseudopotentials. , 1995, Physical review. B, Condensed matter.