Skip to main content
U.S. Department of Energy
Office of Scientific and Technical Information

Condition-Dependent Pd Speciation and NO Adsorption in Pd/Zeolites

Journal Article · · ACS Catalysis

Research Organization:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Organization:
~OTHER
DOE Contract Number:
SC0012704
OSTI ID:
1783974
Report Number(s):
BNL-221505-2021-JACI
Journal Information:
ACS Catalysis, Vol. 10, Issue 21
Country of Publication:
United States
Language:
English

References (134)

Engineering of Transition Metal Catalysts Confined in Zeolites journal May 2018
Applications of Zeolites in Sustainable Chemistry journal December 2017
Opportunities in Catalysis over Metal-Zeotypes Enabled by Descriptions of Active Centers Beyond Their Binding Site journal July 2020
Small-Pore Zeolites: Synthesis and Catalysis journal May 2018
Single-Site Heterogeneous Catalysts journal October 2005
Solvation and Mobilization of Copper Active Sites in Zeolites by Ammonia: Consequences for the Catalytic Reduction of Nitrogen Oxides journal August 2020
Dynamic multinuclear sites formed by mobilized copper ions in NO x selective catalytic reduction journal August 2017
Activation of oxygen on (NH3Cu NH3)+ in NH3-SCR over Cu-CHA journal February 2018
Ethene Dimerization on Zeolite-Hosted Ni Ions: Reversible Mobilization of the Active Site journal May 2019
Selective Catalytic Reduction over Cu/SSZ-13: Linking Homo- and Heterogeneous Catalysis journal March 2017
Structure and Reactivity of Oxygen-Bridged Diamino Dicopper(II) Complexes in Cu-Ion-Exchanged Chabazite Catalyst for NH 3 -Mediated Selective Catalytic Reduction journal August 2020
Odd Oxidation States of Palladium and Platinum journal February 1984
Bimetallic Pd(III) complexes in palladium-catalysed carbon–heteroatom bond formation journal June 2009
Structure and electronic properties of Pd(III) complexes journal January 2013
Palladium(I) carbonyl halide complexes journal January 1974
Operando Spectroscopic and Kinetic Characterization of Aerobic Allylic C–H Acetoxylation Catalyzed by Pd(OAc) 2 /4,5-Diazafluoren-9-one journal May 2019
Development of organopalladium(IV) chemistry: fundamental aspects and systems for studies of mechanism in organometallic chemistry and catalysis journal February 1992
Organopalladium and platinum chemistry in oxidising milieu as models for organic synthesis involving the higher oxidation states of palladium journal January 2009
High-Oxidation-State Palladium Catalysis: New Reactivity for Organic Synthesis journal October 2009
Emergence of Palladium(IV) Chemistry in Synthesis and Catalysis journal February 2010
Organopalladium(iv) chemistry journal January 2010
Multinuclear palladium compounds containing palladium centers ligated by five silicon atoms journal April 2007
Synthesis and Structure of Formally Hexavalent Palladium Complexes journal January 2002
Consideration of the Aluminum Distribution in Zeolites in Theoretical and Experimental Catalysis Research journal December 2017
Siting and Distribution of Framework Aluminium Atoms in Silicon-Rich Zeolites and Impact on Catalysis journal April 2012
Aluminum Siting in Silicon-Rich Zeolite Frameworks: A Combined High-Resolution27Al NMR Spectroscopy and Quantum Mechanics / Molecular Mechanics Study of ZSM-5 journal September 2007
Control of the Al Distribution in the Framework of ZSM-5 Zeolite and Its Evaluation by Solid-State NMR Technique and Catalytic Properties journal June 2015
Controlling the Aluminum Distribution in the Zeolite Ferrierite via the Organic Structure Directing Agent journal August 2013
Infrared study of nitrogen monoxide adsorption on palladium ion-exchanged ZSM-5 catalysts journal January 1996
Achieving Atomic Dispersion of Highly Loaded Transition Metals in Small‐Pore Zeolite SSZ‐13: High‐Capacity and High‐Efficiency Low‐Temperature CO and Passive NO x Adsorbers journal November 2018
Palladium/Beta zeolite passive NOx adsorbers (PNA): Clarification of PNA chemistry and the effects of CO and zeolite crystallite size on PNA performance journal January 2019
Stabilization of Super Electrophilic Pd +2 Cations in Small-Pore SSZ-13 Zeolite journal December 2019
Molecular Level Understanding of How Oxygen and Carbon Monoxide Improve NO x Storage in Palladium/SSZ-13 Passive NO x Adsorbers: The Role of NO + and Pd(II)(CO)(NO) Species journal April 2018
Palladium/Zeolite Low Temperature Passive NOx Adsorbers (PNA): Structure-Adsorption Property Relationships for Hydrothermally Aged PNA Materials journal September 2019
Zeolite encapsulated Pd(salen), a selective hydrogenation catalyst journal January 1991
A Pd@Zeolite Catalyst for Nitroarene Hydrogenation with High Product Selectivity by Sterically Controlled Adsorption in the Zeolite Micropores journal May 2017
Catalytic reduction of nitrogen oxides with methane in the presence of excess oxygen: A review journal November 1995
Exceptional Activity for Methane Combustion over Modular Pd@CeO2 Subunits on Functionalized Al2O3 journal August 2012
Deactivation Aspects of Methane Oxidation Catalysts Based on Palladium and ZSM-5 journal October 2016
Modular Pd/Zeolite Composites Demonstrating the Key Role of Support Hydrophobic/Hydrophilic Character in Methane Catalytic Combustion journal April 2019
Stable complete methane oxidation over palladium based zeolite catalysts journal June 2018
Elucidating the mechanism of heterogeneous Wacker oxidation over Pd-Cu/zeolite Y by transient XAS journal February 2020
Low Temperature NO Storage of Zeolite Supported Pd for Low Temperature Diesel Engine Emission Control journal June 2016
Low-Temperature Pd/Zeolite Passive NO x Adsorbers: Structure, Performance, and Adsorption Chemistry journal July 2017
The Effect of Si/Al Ratio for Pd/BEA and Pd/SSZ-13 Used as Passive NOx Adsorbers journal July 2018
Activation of Pd/SSZ-13 catalyst by hydrothermal aging treatment in passive NO adsorption performance at low temperature for cold start application journal September 2017
Passive NOx adsorber: An overview of catalyst performance and reaction chemistry journal January 2019
NOx uptake and release on Pd/SSZ-13: Impact Of Feed composition and temperature journal January 2021
Passive NOx adsorption on Pd/H-ZSM-5: Experiments and modeling journal July 2020
Coupled NO and C 3 H 6 Trapping, Release and Conversion on Pd/BEA: Evaluation of the Lean Hydrocarbon NO x Trap journal November 2019
Optimizing the lean hydrocarbon NO trap: Sequential and dual-layer configurations journal January 2021
Assessment of zeolite-based Low temperature NOx adsorbers: Effect of reductants during multiple sequential cold starts journal January 2021
Infrared study of oxidized and reduced palladium loaded zeolites journal June 1977
A study of the chemisorption of nitric oxide on PdY zeolite. Evidence for a room temperature oxidative dissolution of palladium crystallites journal October 1976
Effect of various activation conditions on the low temperature NO adsorption performance of Pd/SSZ-13 passive NOx adsorber journal January 2019
Comparison of NOx Adsorption/Desorption Behaviors over Pd/CeO2 and Pd/SSZ-13 as Passive NOx Adsorbers for Cold Start Application journal April 2019
Mechanistic insight into the passive NOx adsorption in the highly dispersed Pd/HBEA zeolite journal January 2019
First-Principles Comparison of Proton and Divalent Copper Cation Exchange Energy Landscapes in SSZ-13 Zeolite journal June 2018
Löwenstein's rule in zeolite A: A computational study journal September 1992
Coordination and Organometallic Chemistry of Metal−NO Complexes journal April 2002
Catalysis in a Cage: Condition-Dependent Speciation and Dynamics of Exchanged Cu Cations in SSZ-13 Zeolites journal April 2016
Copper Coordination in Cu-SSZ-13 and Cu-SSZ-16 Investigated by Variable-Temperature XRD journal December 2009
Characterization of Cu-SSZ-13 NH3 SCR catalysts: an in situ FTIR study journal January 2013
Isolated Cu 2+ ions: active sites for selective catalytic reduction of NO journal January 2011
The ammonia selective catalytic reduction activity of copper-exchanged small-pore zeolites journal February 2011
Introducing Catalytic Diversity into Single-Site Chabazite Zeolites of Fixed Composition via Synthetic Control of Active Site Proximity journal September 2017
Controlling the Isolation and Pairing of Aluminum in Chabazite Zeolites Using Mixtures of Organic and Inorganic Structure-Directing Agents journal March 2016
Identification of the active Cu site in standard selective catalytic reduction with ammonia on Cu-SSZ-13 journal April 2014
Interaction of Hydrogen with MOF-5 journal October 2005
Proton Mobility in Chabazite, Faujasite, and ZSM-5 Zeolite Catalysts. Comparison Based on ab Initio Calculations journal March 2001
Comparative study of the mobility of Pd species in SSZ-13 and ZSM-5, and its implication for their activity as passive NO x adsorbers (PNAs) after hydro-thermal aging journal January 2019
Investigation of an irreversible NOx storage degradation Mode on a Pd/BEA passive NOx adsorber journal December 2019
Investigations of the Dispersion of Pd in H-ZSM-5 journal December 1997
Effects of CO on Pd/BEA Passive NOx Adsorbers journal January 2017
From metal-supported oxides to well-defined metal site zeolites: the next generation of passive NO x adsorbers for low-temperature control of emissions from diesel engines journal January 2019
Investigation of the extraction complexes of palladium(ii) with novel thiodiglycolamide and dithiodiglycolamide ligands by EXAFS and computational methods journal January 2013
Coordination chemistry and reactivity of copper in zeolites journal January 2013
Structure and properties of metal-exchanged zeolites studied using gradient-corrected and hybrid functionals. III. Energetics and vibrational spectroscopy of adsorbates journal February 2012
Periodic DFT Characterization of NO x Adsorption in Cu-Exchanged SSZ-13 Zeolite Catalysts journal December 2016
Catalysis Science of NOx Selective Catalytic Reduction With Ammonia Over Cu-SSZ-13 and Cu-SAPO-34 book January 2016
Evidence of Mixed‐Ligand Complexes in Cu−CHA by Reaction of Cu Nitrates with NO/NH 3 at Low Temperature journal June 2019
On the site-specificity of polycarbonyl complexes in Cu/zeolites: combined experimental and DFT study journal January 2006
A hybrid MP2/planewave-DFT scheme for large chemical systems: proton jumps in zeolites journal April 2004
Quantum Chemical Modeling of Benzene Ethylation over H-ZSM-5 Approaching Chemical Accuracy: A Hybrid MP2:DFT Study journal August 2010
Quantum Chemical Modeling of Zeolite-Catalyzed Methylation Reactions: Toward Chemical Accuracy for Barriers journal January 2009
Investigation of the benzene-dimer potential energy surface: DFT/CCSD(T) correction scheme journal March 2008
On the Accuracy of Density Functional Theory in Zeolite Catalysis journal July 2019
Ground and low-lying excited C 2 v states of FeO 2 -A challenge to computational methods: Ground and Low-Lying Excited C 2 v States of FeO 2 journal September 2008
What Levels of Coupled Cluster Theory Are Appropriate for Transition Metal Systems? A Study Using Near-Exact Quantum Chemical Values for 3d Transition Metal Binary Compounds journal August 2019
Assessment of the CCSD and CCSD(T) coupled-cluster methods in calculating heats of formation for Cu complexes journal April 2009
High-Level ab Initio Thermochemical Data for Halides of Chromium, Manganese, and Iron journal February 2005
Impact of Approximate DFT Density Delocalization Error on Potential Energy Surfaces in Transition Metal Chemistry journal November 2019
Experimental Vibrational Zero-Point Energies: Diatomic Molecules journal June 2007
Analysis of the geometry of the hydroxymethyl radical by the “different hybrids for different spins” natural bond orbital procedure journal August 1988
Natural hybrid orbitals journal September 1980
Natural bond orbital analysis of near‐Hartree–Fock water dimer journal March 1983
Natural population analysis journal July 1985
Natural localized molecular orbitals journal August 1985
Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint journal September 1988
Infrared and volumetric study of NO adsorption on Pd-H-ZSM-5 journal January 2001
Low‐T CO Oxidation over Cu−CHA Catalysts in Presence of NH 3 : Probing the Mobility of Cu II Ions and the Role of Multinuclear Cu II Species journal June 2020
Co-ordination chemistry of palladium cations in Pd-H-ZSM-5 as revealed by FTIR spectra of adsorbed and co-adsorbed probe molecules (CO and NO) journal January 2004
Framework hydroxyl groups of H-ZSM-5 zeolites journal July 1982
Unique Al Distribution in the MFI Framework and Its Impact on Catalytic Properties journal June 2017
Exchange of Co(II) ions in H-BEA zeolites: identification of aluminum pairs in the zeolite framework journal August 2001
Co 2+ ions as probes of Al distribution in the framework of zeolites. ZSM-5 study journal January 2002
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Accurate and simple analytic representation of the electron-gas correlation energy journal June 1992
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal April 2010
Effect of the damping function in dispersion corrected density functional theory journal March 2011
Hybrid functionals based on a screened Coulomb potential journal May 2003
Efficient hybrid density functional calculations in solids: Assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional journal July 2004
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] journal June 2006
Influence of the exchange screening parameter on the performance of screened hybrid functionals journal December 2006
Projector augmented-wave method journal December 1994
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
A grid-based Bader analysis algorithm without lattice bias journal January 2009
Improved grid-based algorithm for Bader charge allocation journal January 2007
A fast and robust algorithm for Bader decomposition of charge density journal June 2006
Accurate and efficient algorithm for Bader charge integration journal February 2011
DFT Analysis of NO Oxidation Intermediates on Undoped and Doped LaCoO 3 Perovskite journal August 2015
Can Dynamics Be Responsible for the Complex Multipeak Infrared Spectra of NO Adsorbed to Copper(II) Sites in Zeolites? journal May 2015
The impact of finite temperature on the coordination of Cu cations in the zeolite SSZ-13 journal June 2016
Isolation of the Copper Redox Steps in the Standard Selective Catalytic Reduction on Cu-SSZ-13 journal September 2014
Quantum Chemical Free Energies: Structure Optimization and Vibrational Frequencies in Normal Modes journal October 2013
A Universal Descriptor for the Entropy of Adsorbed Molecules in Confined Spaces journal September 2018
Monte Carlo Potential Energy Sampling for Molecular Entropy in Zeolites journal August 2018
The Entropies of Adsorbed Molecules journal October 2012
Zeolite Adsorption Free Energies from ab Initio Potentials of Mean Force journal January 2018
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density journal January 1988
Density‐functional thermochemistry. III. The role of exact exchange journal April 1993
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions journal May 1992
Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon journal January 1993
High-throughput operando -ready X-ray absorption spectroscopy flow reactor cell for powder samples journal January 2020