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