Mechanism of NH3–Selective Catalytic Reduction (SCR) of NO/NO2 (Fast SCR) over Cu-CHA Zeolites Studied by In Situ/Operando Infrared Spectroscopy and Density Functional Theory

[1]  Takashi Toyao,et al.  In Situ/Operando IR and Theoretical Studies on the Mechanism of NH3–SCR of NO/NO2 over H–CHA Zeolites , 2021 .

[2]  Z. G. Liu,et al.  Dynamics of low temperature N2O formation under SCR reaction conditions over a Cu-SSZ-13 catalyst , 2021 .

[3]  Peter N. R. Vennestrøm,et al.  The Role of H+- and Cu+-Sites for N2O Formation during NH3-SCR over Cu-CHA , 2021 .

[4]  Takashi Toyao,et al.  Lean NOx Capture and Reduction by NH3 via NO+ Intermediates over H-CHA at Room Temperature , 2021, The Journal of Physical Chemistry C.

[5]  Kuo Liu,et al.  Distinct NO2 Effects on Cu-SSZ-13 and Cu-SSZ-39 in the Selective Catalytic Reduction of NOx with NH3. , 2020, Environmental science & technology.

[6]  L. Pang,et al.  The opportunities and challenges of iron-zeolite as NH3-SCR catalyst in purification of vehicle exhaust , 2020 .

[7]  Weiquan Cai,et al.  Cu/SSZ-13 and Cu/SAPO-34 catalysts for deNOx in diesel exhaust: Current status, challenges, and future perspectives , 2020 .

[8]  J. Kwak,et al.  Identification of the mechanism of NO reduction with ammonia (SCR) on zeolite catalysts , 2020, Chemical science.

[9]  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.

[10]  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.

[11]  Takashi Toyao,et al.  Mechanistic insights into the oxidation of copper(i) species during NH3-SCR over Cu-CHA zeolites: a DFT study , 2020, Catalysis Science & Technology.

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

[13]  F. Ribeiro,et al.  Combining Kinetics and Operando Spectroscopy to Interrogate the Mechanism and Active Site Requirements of NOx Selective Catalytic Reduction with NH3 on Cu-Zeolites. , 2020, The journal of physical chemistry letters.

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

[15]  Kuo Liu,et al.  Quantitative determination of the Cu species, acid sites and NH3-SCR mechanism on Cu-SSZ-13 and H-SSZ-13 at low temperatures , 2020, Catalysis Science & Technology.

[16]  Takashi Toyao,et al.  Formation and Reactions of NH4NO3 during Transient and Steady-State NH3-SCR of NOx over H-AFX Zeolites: Spectroscopic and Theoretical Studies , 2020 .

[17]  D. Ferri,et al.  Selective Catalytic Reduction of NO with NH3 on Cu−SSZ‐13: Deciphering the Low and High‐temperature Rate‐limiting Steps by Transient XAS Experiments , 2020, ChemCatChem.

[18]  Xinlei Wang,et al.  Experimental Investigation on N2O Formation during the Selective Catalytic Reduction of NOx with NH3 over Cu-SSZ-13 , 2019, Industrial & Engineering Chemistry Research.

[19]  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.

[20]  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.

[21]  F. Gao,et al.  Cu Loading Dependence of Fast NH3-SCR on Cu/SSZ-13 , 2019, Emission Control Science and Technology.

[22]  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.

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

[24]  P. Beato,et al.  Temperature-programmed reduction with NO as a characterization of active Cu in Cu-CHA catalysts for NH3-SCR , 2019, Catalysis Science & Technology.

[25]  F. Gao,et al.  Palladium/Beta zeolite passive NOx adsorbers (PNA): Clarification of PNA chemistry and the effects of CO and zeolite crystallite size on PNA performance , 2019, Applied Catalysis A: General.

[26]  E. Borfecchia,et al.  Cu-CHA - a model system for applied selective redox catalysis. , 2018, Chemical Society reviews.

[27]  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.

[28]  P. Beato,et al.  Investigating the Low Temperature Formation of CuII -(N,O) Species on Cu-CHA Zeolites for the Selective Catalytic Reduction of NOx. , 2018, Chemistry.

[29]  E. Tronconi,et al.  NO oxidation on Fe- and Cu-zeolites mixed with BaO/Al2O3: Free oxidation regime and relevance for the NH3-SCR chemistry at low temperature , 2018, Applied Catalysis B: Environmental.

[30]  E. Tronconi,et al.  A PGM-free NOx adsorber + selective catalytic reduction catalyst system (AdSCR) for trapping and reducing NOx in lean exhaust streams at low temperature , 2018 .

[31]  M. Skoglundh,et al.  Effect of Al-distribution on oxygen activation over Cu-CHA , 2018 .

[32]  Davide Ferri,et al.  Time-resolved copper speciation during selective catalytic reduction of NO on Cu-SSZ-13 , 2018, Nature Catalysis.

[33]  R. Hayes,et al.  Unified mechanistic model for Standard SCR, Fast SCR, and NO2 SCR over a copper chabazite catalyst , 2018 .

[34]  Lin Chen,et al.  Activation of oxygen on (NH3CuNH3)+ in NH3-SCR over Cu-CHA , 2018 .

[35]  Peter N. R. Vennestrøm,et al.  Site‐Specific Reactivity of Copper Chabazite Zeolites with Nitric Oxide, Ammonia, and Oxygen , 2018 .

[36]  R. T. Yang,et al.  N2O Formation Pathways over Zeolite-Supported Cu and Fe Catalysts in NH3-SCR , 2018 .

[37]  Ying Xin,et al.  Zeolitic Materials for DeNOx Selective Catalytic Reduction , 2018 .

[38]  C. Peden,et al.  Formation of NO+ and its possible roles during the selective catalytic reduction of NOx with NH3 on Cu-CHA catalysts , 2017, Catalysis Today.

[39]  Yanghua Zheng,et al.  Experimental and Computational Interrogation of Fast SCR Mechanism and Active Sites on H-Form SSZ-13 , 2017 .

[40]  Jinyong Luo,et al.  Novel method of ammonium nitrate quantification in SCR catalysts , 2017, Catalysis Today.

[41]  W. Schneider,et al.  Periodic DFT Characterization of NOx Adsorption in Cu-Exchanged SSZ-13 Zeolite Catalysts , 2016 .

[42]  E. Borfecchia,et al.  Nitrate–nitrite equilibrium in the reaction of NO with a Cu-CHA catalyst for NH3-SCR , 2016 .

[43]  Yu Mao,et al.  Understanding catalytic reactions over zeolites: A density functional theory study of selective catalytic reduction of NOX by NH3 over Cu-SAPO-34 , 2016 .

[44]  B. Pereda-Ayo,et al.  On the Cu species in Cu/beta catalysts related to DeNOx performance of coupled NSR-SCR technology using sequential monoliths and dual-layer monolithic catalysts , 2016 .

[45]  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.

[46]  C. Peden,et al.  NO oxidation on zeolite supported Cu catalysts: Formation and reactivity of surface nitrates , 2016 .

[47]  W. Delgass,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.

[48]  E. Tronconi,et al.  The Low Temperature Interaction of NO + O2 with a Commercial Cu-CHA Catalyst: A Chemical Trapping Study , 2016, Topics in Catalysis.

[49]  C. Peden,et al.  Recent advances in automotive catalysis for NOx emission control by small-pore microporous materials. , 2015, Chemical Society reviews.

[50]  F. Gao,et al.  A comparative study of N 2 O formation during the selective catalytic reduction of NOx with NH 3 on zeolite supported Cu catalysts , 2015 .

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

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

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

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

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

[56]  E. Borfecchia,et al.  Revisiting the nature of Cu sites in the activated Cu-SSZ-13 catalyst for SCR reaction , 2014, Chemical science.

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

[58]  Hong He,et al.  Environmentally-benign catalysts for the selective catalytic reduction of NO(x) from diesel engines: structure-activity relationship and reaction mechanism aspects. , 2014, Chemical communications.

[59]  F. Ribeiro,et al.  Identification of the active Cu site in standard selective catalytic reduction with ammonia on Cu-SSZ-13 , 2014 .

[60]  Kuo Liu,et al.  Inhibitory effect of NO2 on the selective catalytic reduction of NOx with NH3 over one-pot-synthesized Cu–SSZ-13 catalyst , 2014 .

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

[62]  C. Peden,et al.  In situ DRIFTS-MS studies on the oxidation of adsorbed NH3 by NOx over a Cu-SSZ-13 zeolite , 2013 .

[63]  C. Peden,et al.  Characterization of Cu-SSZ-13 NH3 SCR catalysts: an in situ FTIR study. , 2013, Physical chemistry chemical physics : PCCP.

[64]  E. Tronconi,et al.  Detailed kinetic modeling of the NH3–NO/NO2 SCR reactions over a commercial Cu-zeolite catalyst for Diesel exhausts after treatment , 2012 .

[65]  F. Ribeiro,et al.  Integrated operando X-ray absorption and DFT characterization of Cu–SSZ-13 exchange sites during the selective catalytic reduction of NOx with NH3 , 2012 .

[66]  Stefan Grimme,et al.  Effect of the damping function in dispersion corrected density functional theory , 2011, J. Comput. Chem..

[67]  M. Iwasaki,et al.  A comparative study of “standard”, “fast” and “NO2” SCR reactions over Fe/zeolite catalyst , 2010 .

[68]  Bin-Hao Chen,et al.  Mechanistic study of the low temperature activity of transition metal exchanged zeolite SCR catalysts , 2010 .

[69]  Sayee Prasaad Balaji,et al.  Theoretical Investigation of the Mechanism of the Selective Catalytic Reduction of Nitrogen Dioxide with Ammonia on H-Form Zeolites and the Role of Nitric and Nitrous Acids as Intermediates , 2010 .

[70]  Pio Forzatti,et al.  Enhanced NH3 selective catalytic reduction for NOx abatement. , 2009, Angewandte Chemie.

[71]  E. Weitz,et al.  TPD of NO2− and NO3− from Na-Y: The relative stabilities of nitrates and nitrites in low temperature DeNOx catalysis , 2009 .

[72]  O. Kröcher,et al.  The State of the Art in Selective Catalytic Reduction of NOx by Ammonia Using Metal‐Exchanged Zeolite Catalysts , 2008 .

[73]  E. Weitz,et al.  Catalytic reduction of NH4NO3 by NO: Effects of solid acids and implications for low temperature DeNOx processes , 2008 .

[74]  E. Tronconi,et al.  The chemistry of the NO/NO2–NH3 “fast” SCR reaction over Fe-ZSM5 investigated by transient reaction analysis , 2008 .

[75]  Shuhua Li,et al.  New insight into selective catalytic reduction of nitrogen oxides by ammonia over H-form zeolites: a theoretical study. , 2007, Physical chemistry chemical physics : PCCP.

[76]  E. Tronconi,et al.  Reactivity of NO/NO2–NH3 SCR system for diesel exhaust aftertreatment: Identification of the reaction network as a function of temperature and NO2 feed content , 2007 .

[77]  E. Weitz,et al.  An acid catalyzed step in the catalytic reduction of NOx to N2 , 2006 .

[78]  C. Peden,et al.  Characterization of NOx species in dehydrated and hydrated Na- and Ba-Y, FAU zeolites formed in NO2 adsorption , 2006 .

[79]  E. Weitz,et al.  The role of NO in the mechanism of NOx reduction with ammonia over a BaNa-Y catalyst , 2005 .

[80]  E. Weitz,et al.  Low Activation Energy Pathway for the Catalyzed Reduction of Nitrogen Oxides to N2 by Ammonia , 2004 .

[81]  James B. Adams,et al.  Molecular Origins of Selectivity in the Reduction of NOx by NH3 , 2004 .

[82]  M. Daturi,et al.  FTIR spectroscopic study of low temperature NO adsorption and NO + O2 coadsorption on H-ZSM-5. , 2004, Langmuir : the ACS journal of surfaces and colloids.

[83]  C. Peden,et al.  The Effect of Water on the Adsorption of NO2 in Na− and Ba−Y, FAU Zeolites: A Combined FTIR and TPD Investigation , 2004 .

[84]  C. Peden,et al.  The adsorption of NO2 and the NO+O2 reaction on Na-Y,FAU: an in situ FTIR investigation , 2003 .

[85]  G. Henkelman,et al.  Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points , 2000 .

[86]  G. Kresse,et al.  From ultrasoft pseudopotentials to the projector augmented-wave method , 1999 .

[87]  A. Cheetham,et al.  A neutron diffraction and infrared spectroscopy study of the acid form of the aluminosilicate zeolite, chabazite (H- SSZ-13) , 1997 .

[88]  C. H. Bartholomew,et al.  Kinetic and Mechanistic Study of NO x Reduction by NH 3over H-Form Zeolites , 1997 .

[89]  M. Paffett,et al.  The Adsorption of NO and Reaction of NO with O2on H-, NaH-, CuH-, and Cu-ZSM-5: Anin SituFTIR Investigation , 1996 .

[90]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[91]  G. Kresse,et al.  Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set , 1996 .

[92]  P. Blöchl Projector augmented-wave method. , 1994, Physical review. B, Condensed matter.

[93]  Hafner,et al.  Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. , 1994, Physical review. B, Condensed matter.

[94]  Hafner,et al.  Ab initio molecular dynamics for open-shell transition metals. , 1993, Physical review. B, Condensed matter.

[95]  H. Monkhorst,et al.  "Special points for Brillouin-zone integrations"—a reply , 1977 .

[96]  B. Wood,et al.  Acid Catalysis in the Thermal Decomposition of Ammonium Nitrate , 1955 .

[97]  D. Ferri,et al.  Electronic Supporting Information for: Detection of Key Transient Cu Intermediates in SSZ-13 During NH3-SCR deNOx by Modulation Excitation IR spectroscopy , 2019 .