Lista de obras -

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

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

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

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

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

artículo científico publicado en 2008

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

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

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

artículo científico publicado en 2011

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

artículo científico publicado en 2022

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

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

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

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

artículo científico publicado en 2016

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

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

Lista de obras de

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**

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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