Lista de obras - Zbigniew Sojka - Dominio Público Uruguay

Adsorption of NO 2 and NO 3 on Cobalt Spinel Nanocubes and Interfacial Dynamics of the Resultant NO x Adspecies ( x = 1, 2, and 3): DFT, Atomistic Thermodynamic, IR, and Isotopic Exchange Study

artículo científico publicado en 2020

Analysis of NH 3 ‐TPD Profiles for CuSSZ‐13 SCR Catalyst of Controlled Al Distribution – Complexity Resolved by First Principles Thermodynamics of NH 3 Desorption, IR and EPR Insight into Cu Speciation**

artículo científico publicado en 2021

Application of EPR spectroscopy for elucidation of vanadium speciation in VO x /ZrO2 catalysts subject to redox treatment

artículo científico publicado en 2003

Application of the genetic algorithm joint with the Powell method to nonlinear least-squares fitting of powder EPR spectra

artículo científico publicado en 2005

Attaching titania clusters of various size to reduced graphene oxide and its impact on the conceivable photocatalytic behavior of the junctions-a DFT/D + U and TD DFTB modeling

artículo científico publicado en 2019

Attachment efficiency of gold nanoparticles by Gram-positive and Gram-negative bacterial strains governed by surface charges

artículo científico publicado en 2019

Boosting the catalytic activity of magnetite in soot oxidation by surface alkali promotion

artículo científico publicado en 2014

Bridging the gap between tight and loose contacts for soot oxidation by vanadium doping of cryptomelane nanorods catalyst using NO 2 as an oxygen carrier

artículo científico publicado en 2018

Bulk, Surface and Interface Promotion of Co3O4 for the Low-Temperature N2O Decomposition Catalysis

artículo científico publicado en 2019

CO-PROX Reaction over Co 3 O 4 |Al 2 O 3 Catalysts—Impact of the Spinel Active Phase Faceting on the Catalytic Performance

artículo científico publicado en 2019

Catalytic properties in N2O decomposition of mixed cobalt–iron spinels

artículo científico publicado en 2011

Characterization of Cr−MCM-41 and Al,Cr−MCM-41 Mesoporous Catalysts for Gas-Phase Oxidative Dehydrogenation of Cyclohexane

artículo científico publicado en 2007

Co2+/ Co(0) redox couple revealed by EPR spectroscopy triggers preferential coordination of reactants during SCR of NOx with propene over cobalt-exchanged zeolites

artículo científico publicado en 2007

Cobalt Spinel Catalyst for N 2 O Abatement in the Pilot Plant Operation–Long-Term Activity and Stability in Tail Gases

artículo científico publicado en 2014

Cobalt–zinc spinel dispersed over cordierite monoliths for catalytic N2O abatement from nitric acid plants

artículo científico publicado en 2015

Combining computational and in situ spectroscopies joint with molecular modeling for determination of reaction intermediates of deNOx process—CuZSM-5 catalyst case study

artículo científico publicado en 2007

Composite ferrite catalyst for ethylbenzene dehydrogenation: Enhancement of potassium stability and catalytic performance by phase selective doping

artículo científico publicado en 2011

Computational and Experimental Investigations into N2O Decomposition over MgO Nanocrystals from Thorough Molecular Mechanism to ab initio Microkinetics

Computational spectroscopy and DFT investigations into nitrogen and oxygen bond breaking and bond making processes in model deNOx and deN2O reactions

artículo científico publicado en 2007

Continuous wave electron paramagnetic resonance investigation of the hyperfine structure of 17O2− adsorbed on the MgO surface

article published in 2002

Copper ionic pairs as possible active sites in N2O decomposition on CuOx/CeO2 catalysts

artículo científico publicado en 2012

DFT Modeling of Reaction Mechanism and Ab Initio Microkinetics of Catalytic N 2 O Decomposition over Alkaline Earth Oxides: From Molecular Orbital Picture Account to Simulation of Transient and Stationary Rate Profiles

artículo científico publicado en 2013

DFT analysis of g and 13C hyperfine coupling tensors for model Ni(I)(CO)(n)L(m) (n = 1-4, L = H2O, OH-) complexes epitomizing surface nickel(I) carbonyls.

artículo científico publicado en 2008

DFT calculations of magnetic parameters for molybdenum complexes and hydroxymethyl intermediates trapped on silica surface

artículo científico publicado en 2006

Decomposition of N2O over the surface of cobalt spinel: A DFT account of reactivity experiments

artículo científico publicado en 2008

Deducing 1D concentration profiles from EPR imaging: a new approach based on the concept of virtual components and optimization with the genetic algorithm.

artículo científico publicado en 2007

Density Functional Theory Modeling and Time-of-Flight Secondary Ion Mass Spectrometric and X-ray Photoelectron Spectroscopic Investigations into Mechanistic Key Events of Coronene Oxidation: Toward Molecular Understanding of Soot Combustion

artículo científico publicado en 2015

Designing, optimization and performance evaluation of the K-Zn0.4Co2.6O4|α-Al2O3|cordierite catalyst for low-temperature N2O decomposition

artículo científico publicado en 2018

Development of structured Co3O4-based catalyst for N2O removal from hospital ventilation systems

artículo científico publicado en 2020

Diagnostic Features of EPR Spectra of Superoxide Intermediates on Catalytic Surfaces and Molecular Interpretation of Their g and A Tensors

EPR and DFT study of NO interaction with Ni/SiO2 catalyst: Insight into mechanistic steps of disproportionation process promoted by tripodal surface nickel complex

artículo científico publicado en 2006

EPR studies on NO interaction with MoOx/t-ZrO2 catalysts obtained by slurry deposition

artículo científico publicado en 2008

Electron Paramagnetic Resonance Spectroscopy

artículo científico publicado en 2012

Enhancing the deN2O activity of the supported Co3O4|α-Al2O3 catalyst by glycerol-assisted shape engineering of the active phase at the nanoscale

artículo científico publicado en 2017

Experimental and DFT studies of N2O decomposition over bare and Co-doped magnesium oxide—insights into the role of active sites topology in dry and wet conditions

artículo científico publicado en 2008

Fifty–Fifty Zr–Ti Solid Solution with a TiO2-Type Structure: Electronic Structure and Photochemical Properties of Zirconium Titanate ZrTiO4

scholarly article by Valeria Polliotto et al published 6 March 2017 in Journal of Physical Chemistry C

Functionalization of heteropolyanions-osmium and rhenium nitrido derivatives of Keggin- and Dawson-type polyoxotungstates: synthesis, characterization and multinuclear ((183)W, (15)N) NMR, EPR, IR, and UV/Vis fingerprints

artículo científico publicado en 2006

Generation of Reactive Oxygen Species via Electroprotic Interaction of H 2 O 2 with ZrO 2 Gel: Ionic Sponge Effect and pH-Switchable Peroxidase- and Catalase-Like Activity

artículo científico publicado en 2017

Generation, identification, and reactivity of paramagnetic VO2 centers in zeolite BEA for model studies of processes involving spin pairing, electron transfer, and oxygen transfer

artículo científico publicado en 2007

Guidelines for optimization of catalytic activity of 3d transition metal oxide catalysts in N2O decomposition by potassium promotion

artículo científico publicado en 2011

Heterogeneous binding of dioxygen: EPR and DFT evidence for side-on nickel(II)-superoxo adduct with unprecedented magnetic structure hosted in MFI zeolite

scientific article published on 17 November 2011

How the iron oxide catalyst for EBDH is stabilized via Mn addition

artículo científico publicado en 2004

Hydrodenitrogenation of indole over Mo2C catalyst: Insights into mechanistic events through DFT modeling

artículo científico publicado en 2007

In situ monitoring of bare and K-doped Mo2C catalysts surface depassivation based on emission of electrons and K+ ions

artículo científico publicado en 2006

Influence of preparation method on dispersion of cobalt spinel over alumina extrudates and the catalyst deN 2 O activity

artículo científico publicado en 2017

Innovative method for the preparation of catalytic surfaces: The application of microorganisms for the deposition of nanoparticles on supports

artículo científico publicado en 2021

Insights into the twofold role of Cs doping on deN 2 O activity of cobalt spinel catalyst—towards rational optimization of the precursor and loading

artículo científico publicado en 2015

Interaction of NO and NO2 with the surface of CexZr1−xO2 solid solutions – Influence of the phase composition

artículo científico publicado en 2007

Intimate binding mechanism and structure of trigonal nickel(I) monocarbonyl adducts in ZSM-5 zeolite-spectroscopic continuous wave EPR, HYSCORE, and IR studies refined with DFT quantification of disentangled electron and spin density redistributions

artículo científico publicado en 2013

Investigations into the Structure of Nitrogen-Containing CMK-3 and OCM-0.75 Carbon Replicas and the Nature of Surface Functional Groups by Spectroscopic and Sorption Techniques

artículo científico publicado en 2009

Irreversible deactivation of styrene catalyst due to potassium loss—Development of antidote via mechanism pinning

artículo científico publicado en 2010

Isotopic evidence for the tangled mechanism of the CO-PROX reaction over mixed and bare cobalt spinel catalysts

artículo científico publicado en 2022

Laboratory and pilot scale synthesis, characterization and reactivity of multicomponent cobalt spinel catalyst for low temperature removal of N2O from nitric acid plant tail gases

article

MCM-41 modified with transition metals by template ion-exchange method as catalysts for selective catalytic oxidation of ammonia to dinitrogen

artículo científico publicado en 2017

Magnetic Properties of Monomer and Dimer Tetrahedral VO(x) Entities Dispersed on Amorphous Silica-based Materials: Prediction of EPR Parameters from Relativistic DFT Calculations and Broken Symmetry Approach to Exchange Couplings.

artículo científico publicado en 2011

Mechanistic Insights into Oxygen Dynamics in Soot Combustion over Cryptomelane Catalysts in Tight and Loose Contact Modes via 18 O 2 / 16 O 2 Isotopic Variable Composition Measurements – A Hot Ring Model of the Catalyst Operation

artículo científico publicado en 2021

Metastabilization of Tetragonal Zirconia by Doping with Low Amounts of Silica

artículo científico publicado en 2007

Metastabilization of Tetragonal Zirconia by Doping with Low Amounts of Silica

artículo científico publicado en 2007

Molecular interpretation of EPR parameters - computational spectroscopy approaches

artículo científico publicado en 2012

Morphology and dispersion of nanostructured manganese–cobalt spinel on various carbon supports: the effect on the oxygen reduction reaction in alkaline media

scholarly article by Aldona Kostuch et al published 2018 in Catalysis Science & Technology

NO interaction with bare and transition-metal-ions-doped zirconia

artículo científico publicado en 2011

Nature and role of Cu(II) species in doped C12A7 catalysts for soot oxidation

scientific article published in 2022

Nature of the Chemical Bond between Metal Atoms and Oxide Surfaces: New Evidences from Spin Density Studies of K Atoms on Alkaline Earth Oxides

scientific article published in 2005

On the selection of the best polymorph of Al 2 O 3 carriers for supported cobalt nano-spinel catalysts for N 2 O abatement: an interplay between preferable surface spreading and damaging active phase–support interaction

artículo científico publicado en 2017

On-surface polymerization on a semiconducting oxide: aryl halide coupling controlled by surface hydroxyl groups on rutile TiO2(011)

artículo científico publicado en 2015

Optimization of Multicomponent Cobalt Spinel Catalyst for N2O Abatement from Nitric Acid Plant Tail Gases: Laboratory and Pilot Plant Studies

article

Optimization of cesium and potassium promoter loading in alkali-doped Zn0.4Co2.6O4|Al2O3 catalysts for N2O abatement

Paramagnetic species on catalytic surfaces--DFT investigations into structure sensitivity of the hyperfine coupling constants

artículo científico publicado en 2004

Periodic DFT and Atomistic Thermodynamic Modeling of the Surface Hydration Equilibria and Morphology of Monoclinic ZrO 2 Nanocrystals

artículo científico publicado en 2011

Periodic DFT and HR-STEM Studies of Surface Structure and Morphology of Cobalt Spinel Nanocrystals. Retrieving 3D Shapes from 2D Images

artículo científico publicado en 2011

Periodic Density Functional Theory and Atomistic Thermodynamic Studies of Cobalt Spinel Nanocrystals in Wet Environment: Molecular Interpretation of Water Adsorption Equilibria

artículo científico publicado en 2010

Photogeneration of reactive oxygen species over ultrafine TiO2 particles functionalized with rutin–ligand induced sensitization and crystallization effects

artículo científico publicado en 2019

Polymerization of polyanthrylene on a titanium dioxide (011)-(2×1) surface

artículo científico publicado en 2013

Potassium Promotion of Cobalt Spinel Catalyst for N2O Decomposition—Accounted by Work Function Measurements and DFT Modelling

artículo científico publicado en 2008

Potassium surface stability and electronic promotion in K-NbN0.9O0.1 catalysts

artículo científico publicado en 2000

Redox states of nickel in zeolites and molecular account into binding of N2 to nickel(I) centers – IR, EPR and DFT study

artículo científico publicado en 2020

Relativistic density functional calculations of EPR g tensor for eta1{CuNO}(11) species in discrete and zeolite-embedded states

artículo científico publicado en 2005

Resolving conformation dichotomy for Y- and T-shaped three-coordinate Ni(I) carbonyl complexes with relativistic DFT analysis of EPR fingerprints

scientific article published on 01 November 2009

Role of NO δ+ Intermediates in NO Reduction with Propene over NiZSM-5 Zeolite Revealed by EPR and IR Spectroscopic Investigations and DFT Modeling

artículo científico publicado en 2011

Role of chain length of the capping agents of iron oxide based fuel borne catalysts in the enhancement of soot combustion activity

artículo científico publicado en 2016

Role of vanadium sites in NO and O2 adsorption processes over VOx/CeO2-ZrO2 catalysts – EPR and IR studies

artículo científico publicado en 2008

Search for reactive intermediates in catalytic oxidation with hydrogen peroxide over amorphous niobium(V) and tantalum(V) oxides

scholarly article by Maria Ziolek et al published March 2015 in Applied Catalysis B: Environmental

Selective N2O Removal from the Process Gas of Nitric Acid Plants Over Ceramic 12CaO · 7Al2O3 Catalyst

artículo científico publicado en 2008

Selectivity of Mixed Iron-Cobalt Spinels Deposited on a N,S-Doped Mesoporous Carbon Support in the Oxygen Reduction Reaction in Alkaline Media

artículo científico publicado en 2021

Self-Sensitized Photocatalytic Degradation of Colorless Organic Pollutants Attached to Rutile Nanorods—Experimental and Theoretical DFT+D Studies

artículo científico publicado en 2016

Soot Combustion over Niobium-Doped Cryptomelane (K-OMS-2) Nanorods—Redox State of Manganese and the Lattice Strain Control the Catalysts Performance

artículo científico publicado en 2020

Soot oxidation over K-doped manganese and iron spinels — How potassium precursor nature and doping level change the catalyst activity

artículo científico publicado en 2014

Spectroscopic CW-EPR and HYSCORE investigations of Cu(2+) and O(2)(-) species in copper doped nanoporous calcium aluminate (12CaO.7Al(2)O(3)).

artículo científico publicado en 2010

Spectroscopic EPR and IR studies of monomeric and dimeric species formed upon adsorption of nitric oxide on Ce0.75Zr0.25O2 and their reactivity with dioxygen

artículo científico publicado en 2007

Spectroscopic IR, EPR, and operandoDRIFT insights into surface reaction pathways of selective reduction of NO by propene over the Co–BEAzeolite

scientific article published on 02 December 2011

Spectroscopic investigations into degradation of polymer membranes for fuel cells applications

artículo científico publicado en 2007

Spin ground state and magnetic properties of cobalt(II): relativistic DFT calculations guided by EPR measurements of bis(2,4-acetylacetonate)cobalt(II)-based complexes

artículo científico publicado en 2011

Strong Enhancement of deSoot Activity of Transition Metal Oxides by Alkali Doping: Additive Effects of Potassium and Nitric Oxide

Strong electronic promotion of Co3O4 towards N2O decomposition by surface alkali dopants

artículo científico publicado en 2009

Structure and Surface Properties of Zirconia-Supported Molybdena Obtained by Slurry Deposition

artículo científico publicado en 2009

Structure and mechanistic relevance of Ni2+–NO adduct in model HC SCR reaction over NiZSM-5 catalyst – Insights from standard and correlation EPR and IR spectroscopic studies corroborated by molecular modeling

artículo científico publicado en 2021

Supramolecular ordering of PTCDA molecules: the key role of dispersion forces in an unusual transition from physisorbed into chemisorbed state

artículo científico publicado en 2012

Surface oxygen dynamics and H2 oxidation on cobalt spinel surface probed by 18O/16O isotopic exchange and accounted for by DFT molecular modeling: facile interfacial oxygen atoms flipping through transient peroxy intermediate

scholarly article by Filip Zasada et al published 31 October 2016 in Research on Chemical Intermediates

TPR, EPR and UV-Vis studies of Ni(II) speciation in chrysoprase

artículo científico publicado en 2004

The joint effect of electrical conductivity and surface oxygen functionalities of carbon supports on the oxygen reduction reaction studied over bare supports and Mn–Co spinel/carbon catalysts in alkaline media

artículo científico publicado en 2021

The role of crystallite size of iron oxide catalyst for soot combustion

artículo científico publicado en 2015

Thermal stability and repartition of potassium promoter between the support and active phase in the K-Co 2.6 Zn 0.4 O 4 |α-Al 2 O 3 catalyst for N 2 O decomposition: Crucial role of activation temperature on catalytic performance

scholarly article by Gabriela Grzybek et al published May 2017 in Applied Catalysis B: Environmental

Thermodynamic Stability, Redox Properties, and Reactivity of Mn 3 O 4 , Fe 3 O 4 , and Co 3 O 4 Model Catalysts for N 2 O Decomposition: Resolving the Origins of Steady Turnover

artículo científico publicado en 2016

Use of phosphines as versatile molecular probes for studying the coordination states of molybdenum ions in MoSiO2 catalysts by EPR

artículo científico publicado en 1996

Lista de obras de Zbigniew Sojka

Adsorption of NO 2 and NO 3 on Cobalt Spinel Nanocubes and Interfacial Dynamics of the Resultant NO x Adspecies ( x = 1, 2, and 3): DFT, Atomistic Thermodynamic, IR, and Isotopic Exchange Study

Analysis of NH 3 ‐TPD Profiles for CuSSZ‐13 SCR Catalyst of Controlled Al Distribution – Complexity Resolved by First Principles Thermodynamics of NH 3 Desorption, IR and EPR Insight into Cu Speciation**

Application of EPR spectroscopy for elucidation of vanadium speciation in VO x /ZrO2 catalysts subject to redox treatment

Application of the genetic algorithm joint with the Powell method to nonlinear least-squares fitting of powder EPR spectra

Attaching titania clusters of various size to reduced graphene oxide and its impact on the conceivable photocatalytic behavior of the junctions-a DFT/D + U and TD DFTB modeling

Attachment efficiency of gold nanoparticles by Gram-positive and Gram-negative bacterial strains governed by surface charges

Boosting the catalytic activity of magnetite in soot oxidation by surface alkali promotion

Bridging the gap between tight and loose contacts for soot oxidation by vanadium doping of cryptomelane nanorods catalyst using NO 2 as an oxygen carrier

Bulk, Surface and Interface Promotion of Co3O4 for the Low-Temperature N2O Decomposition Catalysis

CO-PROX Reaction over Co 3 O 4 |Al 2 O 3 Catalysts—Impact of the Spinel Active Phase Faceting on the Catalytic Performance

Catalytic properties in N2O decomposition of mixed cobalt–iron spinels

Characterization of Cr−MCM-41 and Al,Cr−MCM-41 Mesoporous Catalysts for Gas-Phase Oxidative Dehydrogenation of Cyclohexane

Co2+/ Co(0) redox couple revealed by EPR spectroscopy triggers preferential coordination of reactants during SCR of NOx with propene over cobalt-exchanged zeolites

Cobalt Spinel Catalyst for N 2 O Abatement in the Pilot Plant Operation–Long-Term Activity and Stability in Tail Gases

Cobalt–zinc spinel dispersed over cordierite monoliths for catalytic N2O abatement from nitric acid plants

Combining computational and in situ spectroscopies joint with molecular modeling for determination of reaction intermediates of deNOx process—CuZSM-5 catalyst case study

Composite ferrite catalyst for ethylbenzene dehydrogenation: Enhancement of potassium stability and catalytic performance by phase selective doping

Computational and Experimental Investigations into N2O Decomposition over MgO Nanocrystals from Thorough Molecular Mechanism to ab initio Microkinetics

Computational spectroscopy and DFT investigations into nitrogen and oxygen bond breaking and bond making processes in model deNOx and deN2O reactions

Continuous wave electron paramagnetic resonance investigation of the hyperfine structure of 17O2− adsorbed on the MgO surface

Copper ionic pairs as possible active sites in N2O decomposition on CuOx/CeO2 catalysts

DFT Modeling of Reaction Mechanism and Ab Initio Microkinetics of Catalytic N 2 O Decomposition over Alkaline Earth Oxides: From Molecular Orbital Picture Account to Simulation of Transient and Stationary Rate Profiles

DFT analysis of g and 13C hyperfine coupling tensors for model Ni(I)(CO)(n)L(m) (n = 1-4, L = H2O, OH-) complexes epitomizing surface nickel(I) carbonyls.

DFT calculations of magnetic parameters for molybdenum complexes and hydroxymethyl intermediates trapped on silica surface

Decomposition of N2O over the surface of cobalt spinel: A DFT account of reactivity experiments

Deducing 1D concentration profiles from EPR imaging: a new approach based on the concept of virtual components and optimization with the genetic algorithm.

Density Functional Theory Modeling and Time-of-Flight Secondary Ion Mass Spectrometric and X-ray Photoelectron Spectroscopic Investigations into Mechanistic Key Events of Coronene Oxidation: Toward Molecular Understanding of Soot Combustion

Designing, optimization and performance evaluation of the K-Zn0.4Co2.6O4|α-Al2O3|cordierite catalyst for low-temperature N2O decomposition

Development of structured Co3O4-based catalyst for N2O removal from hospital ventilation systems

Diagnostic Features of EPR Spectra of Superoxide Intermediates on Catalytic Surfaces and Molecular Interpretation of Their g and A Tensors

EPR and DFT study of NO interaction with Ni/SiO2 catalyst: Insight into mechanistic steps of disproportionation process promoted by tripodal surface nickel complex

EPR studies on NO interaction with MoOx/t-ZrO2 catalysts obtained by slurry deposition

Electron Paramagnetic Resonance Spectroscopy

Enhancing the deN2O activity of the supported Co3O4|α-Al2O3 catalyst by glycerol-assisted shape engineering of the active phase at the nanoscale

Experimental and DFT studies of N2O decomposition over bare and Co-doped magnesium oxide—insights into the role of active sites topology in dry and wet conditions

Fifty–Fifty Zr–Ti Solid Solution with a TiO2-Type Structure: Electronic Structure and Photochemical Properties of Zirconium Titanate ZrTiO4

Functionalization of heteropolyanions-osmium and rhenium nitrido derivatives of Keggin- and Dawson-type polyoxotungstates: synthesis, characterization and multinuclear ((183)W, (15)N) NMR, EPR, IR, and UV/Vis fingerprints

Generation of Reactive Oxygen Species via Electroprotic Interaction of H 2 O 2 with ZrO 2 Gel: Ionic Sponge Effect and pH-Switchable Peroxidase- and Catalase-Like Activity

Generation, identification, and reactivity of paramagnetic VO2 centers in zeolite BEA for model studies of processes involving spin pairing, electron transfer, and oxygen transfer

Guidelines for optimization of catalytic activity of 3d transition metal oxide catalysts in N2O decomposition by potassium promotion

Heterogeneous binding of dioxygen: EPR and DFT evidence for side-on nickel(II)-superoxo adduct with unprecedented magnetic structure hosted in MFI zeolite

How the iron oxide catalyst for EBDH is stabilized via Mn addition

Hydrodenitrogenation of indole over Mo2C catalyst: Insights into mechanistic events through DFT modeling

In situ monitoring of bare and K-doped Mo2C catalysts surface depassivation based on emission of electrons and K+ ions

Influence of preparation method on dispersion of cobalt spinel over alumina extrudates and the catalyst deN 2 O activity

Innovative method for the preparation of catalytic surfaces: The application of microorganisms for the deposition of nanoparticles on supports

Insights into the twofold role of Cs doping on deN 2 O activity of cobalt spinel catalyst—towards rational optimization of the precursor and loading

Interaction of NO and NO2 with the surface of CexZr1−xO2 solid solutions – Influence of the phase composition

Intimate binding mechanism and structure of trigonal nickel(I) monocarbonyl adducts in ZSM-5 zeolite-spectroscopic continuous wave EPR, HYSCORE, and IR studies refined with DFT quantification of disentangled electron and spin density redistributions

Investigations into the Structure of Nitrogen-Containing CMK-3 and OCM-0.75 Carbon Replicas and the Nature of Surface Functional Groups by Spectroscopic and Sorption Techniques

Irreversible deactivation of styrene catalyst due to potassium loss—Development of antidote via mechanism pinning

Isotopic evidence for the tangled mechanism of the CO-PROX reaction over mixed and bare cobalt spinel catalysts

Laboratory and pilot scale synthesis, characterization and reactivity of multicomponent cobalt spinel catalyst for low temperature removal of N2O from nitric acid plant tail gases

MCM-41 modified with transition metals by template ion-exchange method as catalysts for selective catalytic oxidation of ammonia to dinitrogen

Magnetic Properties of Monomer and Dimer Tetrahedral VO(x) Entities Dispersed on Amorphous Silica-based Materials: Prediction of EPR Parameters from Relativistic DFT Calculations and Broken Symmetry Approach to Exchange Couplings.

Mechanistic Insights into Oxygen Dynamics in Soot Combustion over Cryptomelane Catalysts in Tight and Loose Contact Modes via 18 O 2 / 16 O 2 Isotopic Variable Composition Measurements – A Hot Ring Model of the Catalyst Operation

Metastabilization of Tetragonal Zirconia by Doping with Low Amounts of Silica

Metastabilization of Tetragonal Zirconia by Doping with Low Amounts of Silica

Molecular interpretation of EPR parameters - computational spectroscopy approaches

Morphology and dispersion of nanostructured manganese–cobalt spinel on various carbon supports: the effect on the oxygen reduction reaction in alkaline media

NO interaction with bare and transition-metal-ions-doped zirconia

Nature and role of Cu(II) species in doped C12A7 catalysts for soot oxidation

Nature of the Chemical Bond between Metal Atoms and Oxide Surfaces: New Evidences from Spin Density Studies of K Atoms on Alkaline Earth Oxides

On the selection of the best polymorph of Al 2 O 3 carriers for supported cobalt nano-spinel catalysts for N 2 O abatement: an interplay between preferable surface spreading and damaging active phase–support interaction

On-surface polymerization on a semiconducting oxide: aryl halide coupling controlled by surface hydroxyl groups on rutile TiO2(011)

Optimization of Multicomponent Cobalt Spinel Catalyst for N2O Abatement from Nitric Acid Plant Tail Gases: Laboratory and Pilot Plant Studies

Optimization of cesium and potassium promoter loading in alkali-doped Zn0.4Co2.6O4|Al2O3 catalysts for N2O abatement

Paramagnetic species on catalytic surfaces--DFT investigations into structure sensitivity of the hyperfine coupling constants

Periodic DFT and Atomistic Thermodynamic Modeling of the Surface Hydration Equilibria and Morphology of Monoclinic ZrO 2 Nanocrystals

Periodic DFT and HR-STEM Studies of Surface Structure and Morphology of Cobalt Spinel Nanocrystals. Retrieving 3D Shapes from 2D Images

Periodic Density Functional Theory and Atomistic Thermodynamic Studies of Cobalt Spinel Nanocrystals in Wet Environment: Molecular Interpretation of Water Adsorption Equilibria

Photogeneration of reactive oxygen species over ultrafine TiO2 particles functionalized with rutin–ligand induced sensitization and crystallization effects

Polymerization of polyanthrylene on a titanium dioxide (011)-(2×1) surface

Potassium Promotion of Cobalt Spinel Catalyst for N2O Decomposition—Accounted by Work Function Measurements and DFT Modelling

Potassium surface stability and electronic promotion in K-NbN0.9O0.1 catalysts

Redox states of nickel in zeolites and molecular account into binding of N2 to nickel(I) centers – IR, EPR and DFT study

Relativistic density functional calculations of EPR g tensor for eta1{CuNO}(11) species in discrete and zeolite-embedded states

Resolving conformation dichotomy for Y- and T-shaped three-coordinate Ni(I) carbonyl complexes with relativistic DFT analysis of EPR fingerprints

Role of NO δ+ Intermediates in NO Reduction with Propene over NiZSM-5 Zeolite Revealed by EPR and IR Spectroscopic Investigations and DFT Modeling