Pablo G. Lustemberg
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View article: Fenton‐like Reactivity on Fe <sub>3</sub> O <sub>4</sub> Nanozymes Driven by Charge Transfer and Interfacial Water
Fenton‐like Reactivity on Fe <sub>3</sub> O <sub>4</sub> Nanozymes Driven by Charge Transfer and Interfacial Water Open
Magnetite (Fe 3 O 4 ) nanoparticles, widely recognized as inorganic nanozymes due to their enzyme‐like catalytic activity, are emerging as effective heterogeneous catalysts for Fenton‐like reactions, in which lattice iron activates hydroge…
View article: Engineering PdAu/CeO <sub>2</sub> Alloy/Oxide Interfaces for Selective Methane‐to‐Methanol Conversion with Water
Engineering PdAu/CeO <sub>2</sub> Alloy/Oxide Interfaces for Selective Methane‐to‐Methanol Conversion with Water Open
The direct conversion of methane‐to‐methanol remains a critical challenge in methane valorization. In this study, we unveil the crucial role of PdAu/CeO 2 catalysts in enabling selective methane transformation under mild conditions, using …
View article: Engineering PdAu/CeO <sub>2</sub> Alloy/Oxide Interfaces for Selective Methane‐to‐Methanol Conversion with Water
Engineering PdAu/CeO <sub>2</sub> Alloy/Oxide Interfaces for Selective Methane‐to‐Methanol Conversion with Water Open
The direct conversion of methane‐to‐methanol remains a critical challenge in methane valorization. In this study, we unveil the crucial role of PdAu/CeO 2 catalysts in enabling selective methane transformation under mild conditions, using …
View article: Engineering PdAu/CeO₂ Alloy/Oxide Interfaces for Selective Methane-to-Methanol Conversion with Water
Engineering PdAu/CeO₂ Alloy/Oxide Interfaces for Selective Methane-to-Methanol Conversion with Water Open
The direct conversion of methane to methanol remains a critical challenge in methane valorization. In this study, we unveil the crucial role of PdAu/CeO2 catalysts in enabling selective methane transformation under mild conditions, using o…
View article: Assessing vibrational frequencies of CO adsorbed on cerium oxide surfaces using SCAN and r2SCAN functionals.
Assessing vibrational frequencies of CO adsorbed on cerium oxide surfaces using SCAN and r2SCAN functionals. Open
The vibrational frequency of carbon monoxide (CO) adsorbed on ceria-based catalysts serves as a sensitive probe for identifying exposed surface facets, provided that experimental reference data on well-defined single-crystal surfaces and r…
View article: Assessing Vibrational Frequencies of CO Adsorbed on Cerium Oxide Surfaces Using SCAN and r2SCAN Functionals
Assessing Vibrational Frequencies of CO Adsorbed on Cerium Oxide Surfaces Using SCAN and r2SCAN Functionals Open
The vibrational frequency of carbon monoxide (CO) adsorbed on ceria-based catalysts serves as a sensitive probe for identifying exposed surface facets, provided that experimental reference data on well-defined single-crystal surfaces and r…
View article: From Methane to Methanol: Pd-iC-CeO<sub>2</sub> Catalysts Engineered for High Selectivity via Mechanochemical Synthesis
From Methane to Methanol: Pd-iC-CeO<sub>2</sub> Catalysts Engineered for High Selectivity via Mechanochemical Synthesis Open
In the pursuit of selective conversion of methane directly to methanol in the liquid-phase, a common challenge is the concurrent formation of undesirable liquid oxygenates or combustion byproducts. However, we demonstrate that monometallic…
View article: From Methane to Methanol: Pd-iC-CeO2 Catalysts Engineered for High Selectivity via Mechano-Chemical Synthesis
From Methane to Methanol: Pd-iC-CeO2 Catalysts Engineered for High Selectivity via Mechano-Chemical Synthesis Open
In the pursuit of selective conversion of methane directly to methanol in the liquid-phase, a common challenge is the concurrent formation of undesirable liquid oxygenates or combustion byproducts. However, we demonstrate that monometallic…
View article: Comment on “surface characterization of cerium oxide catalysts using deep learning with infrared spectroscopy of CO”
Comment on “surface characterization of cerium oxide catalysts using deep learning with infrared spectroscopy of CO” Open
We demonstrate that the predicted distribution of ceria facets in CeO2 nanorods, derived from the analysis of the measured IR spectrum of CO by fitting it using experimentally or DFT(HSE) calculated CO vibrational frequencies collected on …
View article: Water and Cu<sup>+</sup> Synergy in Selective CO<sub>2</sub> Hydrogenation to Methanol over Cu-MgO-Al<sub>2</sub>O<sub>3</sub> Catalysts
Water and Cu<sup>+</sup> Synergy in Selective CO<sub>2</sub> Hydrogenation to Methanol over Cu-MgO-Al<sub>2</sub>O<sub>3</sub> Catalysts Open
The CO2 hydrogenation reaction to produce methanol holds great significance as it contributes to achieving a CO2-neutral economy. Previous research identified isolated Cu+ species doping the oxide surface o…
View article: Water and Cu+ synergy in selective CO2 hydrogenation to methanol over Cu/MgO catalysts
Water and Cu+ synergy in selective CO2 hydrogenation to methanol over Cu/MgO catalysts Open
The CO2 hydrogenation reaction to produce methanol holds great significance as it contributes to achieving a CO2-neutral economy. Previous research identified isolated Cu+ species doping the oxide surface of a Cu-MgO-Al2O3 mixed oxide deri…
View article: Critical Step in the HCl Oxidation Reaction over Single-Crystalline CeO<sub>2–<i>x</i></sub>(111): Peroxo-Induced Site Change of Strongly Adsorbed Surface Chlorine
Critical Step in the HCl Oxidation Reaction over Single-Crystalline CeO<sub>2–<i>x</i></sub>(111): Peroxo-Induced Site Change of Strongly Adsorbed Surface Chlorine Open
The catalytic oxidation of HCl by molecular oxygen (Deacon process) over ceria allows the recovery of molecular chlorine from the omnipresent HCl waste produced in various industrial processes. In previous density functional theory (DFT) m…
View article: Vibrational frequencies of CO bound to all three low-index cerium oxide surfaces: A consistent theoretical description of vacancy-induced changes using density functional theory
Vibrational frequencies of CO bound to all three low-index cerium oxide surfaces: A consistent theoretical description of vacancy-induced changes using density functional theory Open
The facet-dependent adsorption of CO on oxidized and reduced CeO2 single crystal surfaces is reviewed, with emphasis on the effect of CO coverage and the ability of state-of-the-art quantum-mechanical methods to provide reliable energies a…
View article: Critical Step in the HCl Oxidation Reaction over Single-Crystalline CeO₂₋ₓ(111): Peroxo-Induced Site Change of Strongly Adsorbed Surface Chlorine
Critical Step in the HCl Oxidation Reaction over Single-Crystalline CeO₂₋ₓ(111): Peroxo-Induced Site Change of Strongly Adsorbed Surface Chlorine Open
The catalytic oxidation of HCl by molecular oxygen (Deacon process) over ceria allows the recovery of molecular chlorine from omnipresent HCl waste produced in various industrial processes. Previous density functional theory (DFT) model-ca…
View article: Highly Active and Stable Ni/La-Doped Ceria Material for Catalytic CO<sub>2</sub> Reduction by Reverse Water-Gas Shift Reaction
Highly Active and Stable Ni/La-Doped Ceria Material for Catalytic CO<sub>2</sub> Reduction by Reverse Water-Gas Shift Reaction Open
The design of an active, effective, and economically viable catalyst for CO2 conversion into value-added products is crucial in the fight against global warming and energy demand. We have developed very efficient catalysts for r…
View article: Shape-Controlled Pathways in the Hydrogen Production from Ethanol Steam Reforming over Ceria Nanoparticles
Shape-Controlled Pathways in the Hydrogen Production from Ethanol Steam Reforming over Ceria Nanoparticles Open
The ethanol surface reaction over CeO2 nanooctahedra (NO) and nanocubes (NC), which mainly expose (111) and (100) surfaces, respectively, was studied by means of infrared spectroscopy (TPSR-IR), mass spectrometry (TPSR-MS), and …
View article: Tuning Selectivity in the Direct Conversion of Methane to Methanol: Bimetallic Synergistic Effects on the Cleavage of C–H and O–H Bonds over NiCu/CeO <sub>2</sub> Catalysts
Tuning Selectivity in the Direct Conversion of Methane to Methanol: Bimetallic Synergistic Effects on the Cleavage of C–H and O–H Bonds over NiCu/CeO <sub>2</sub> Catalysts Open
The efficient activation of methane and the simultaneous water dissociation are crucial in many catalytic reactions on oxide-supported transition metal catalysts. On very low-loaded Ni/CeO2 surfaces, methane easily fully decompo…
View article: Tuning Selectivity in the Direct Conversion of Methane to Methanol: Bimetallic Synergistic Effects on the Cleavage of C-H and O-H Bonds over NiCu/CeO2 Catalysts
Tuning Selectivity in the Direct Conversion of Methane to Methanol: Bimetallic Synergistic Effects on the Cleavage of C-H and O-H Bonds over NiCu/CeO2 Catalysts Open
The efficient activation of methane and simultaneous water dissociation are crucial in many catalytic reactions on oxide-supported transition metal catalysts. On very low-loaded Ni/CeO2 surfaces, methane easily fully decomposes, CH4 -> C +…
View article: Enhanced Methanol Production over Non-promoted Cu–MgO–Al <sub>2</sub> O <sub>3</sub> Materials with Ex-solved 2 nm Cu Particles: Insights from an Operando Spectroscopic Study
Enhanced Methanol Production over Non-promoted Cu–MgO–Al <sub>2</sub> O <sub>3</sub> Materials with Ex-solved 2 nm Cu Particles: Insights from an Operando Spectroscopic Study Open
Enhanced methanol production is obtained over a non-promoted Cu-MgO-Al2O3 mixed oxide catalyst derived from a Cu-Mg-Al hydrotalcite precursor (HT) containing narrowly distributed small Cu NPs (2 nm). Conversions close to the equilibrium (∼…
View article: Enhanced methanol production over non-promoted Cu-MgO-Al2O3 materials with ex-solved 2 nm Cu particles: Insights from an Operando spectroscopic study
Enhanced methanol production over non-promoted Cu-MgO-Al2O3 materials with ex-solved 2 nm Cu particles: Insights from an Operando spectroscopic study Open
Enhanced methanol production is obtained over a non-promoted Cu-MgO-Al2O3 mixed oxide catalyst derived from a Cu-Mg-Al hydrotalcite precursor (HT) containing narrowly distributed small Cu NPs (2 nm). Conversions close to the equilibrium (…
View article: Facet-Dependent Stability of Near-Surface Oxygen Vacancies and Excess Charge Localization at CeO2 Surfaces
Facet-Dependent Stability of Near-Surface Oxygen Vacancies and Excess Charge Localization at CeO2 Surfaces Open
To study the dependence of the relative stability of surface (VA) and subsurface (VB) oxygen vacancies with the crystal facet of CeO2, the reduced (100), (110) and (111) surfaces, with two different concentrations of vacancies, were invest…
View article: Facet-Dependent Stability of Near-Surface Oxygen Vacancies and Excess Charge Localization at CeO2 Surfaces
Facet-Dependent Stability of Near-Surface Oxygen Vacancies and Excess Charge Localization at CeO2 Surfaces Open
To study the dependence of the relative stability of surface (VA) and subsurface (VB) oxygen vacancies with the crystal facet of CeO2, the reduced (100), (110) and (111) surfaces, with two different concentrations of vacancies, were invest…
View article: Nature of the Active Sites on Ni/CeO<sub>2</sub> Catalysts for Methane Conversions
Nature of the Active Sites on Ni/CeO<sub>2</sub> Catalysts for Methane Conversions Open
Effective catalysts for the direct conversion of methane to methanol and for methane's dry reforming to syngas are Holy Grails of catalysis research toward clean energy technologies. It has recently been discovered that Ni at low loadings …
View article: Reaction Pathway for Coke-Free Methane Steam Reforming on a Ni/CeO <sub>2</sub> Catalyst: Active Sites and the Role of Metal–Support Interactions
Reaction Pathway for Coke-Free Methane Steam Reforming on a Ni/CeO <sub>2</sub> Catalyst: Active Sites and the Role of Metal–Support Interactions Open
Methane steam reforming (MSR) plays a key role in the production of syngas and hydrogen from natural gas. The increasing interest in the use of hydrogen for fuel cell applications demands development of catalysts with high activity at redu…
View article: Reaction Pathway for Coke-Free Methane Steam Reforming on a Ni/CeO2 Catalyst: Active Sites and Role of Metal-Support Interactions
Reaction Pathway for Coke-Free Methane Steam Reforming on a Ni/CeO2 Catalyst: Active Sites and Role of Metal-Support Interactions Open
Methane steam reforming (MSR) plays a key role in the production of syngas and hydrogen from natural gas. The increasing interest in the use of hydrogen for fuel cell applications demands the development of catalysts with high activity at …
View article: Reaction Pathway for Coke-Free Methane Steam Reforming on a Ni/CeO2 Catalyst: Active Sites and Role of Metal-Support Interactions
Reaction Pathway for Coke-Free Methane Steam Reforming on a Ni/CeO2 Catalyst: Active Sites and Role of Metal-Support Interactions Open
Methane steam reforming (MSR) plays a key role in the production of syngas and hydrogen from natural gas. The increasing interest in the use of hydrogen for fuel cell applications demands the development of catalysts with high activity at …
View article: Metal–Support Interactions and C1 Chemistry: Transforming Pt-CeO <sub>2</sub> into a Highly Active and Stable Catalyst for the Conversion of Carbon Dioxide and Methane
Metal–Support Interactions and C1 Chemistry: Transforming Pt-CeO <sub>2</sub> into a Highly Active and Stable Catalyst for the Conversion of Carbon Dioxide and Methane Open
There is an ongoing search for materials which can accomplish the activation of two dangerous greenhouse gases like carbon dioxide and methane. In the area of C1 chemistry, the reaction between CO2 and CH4 to produce …
View article: Metal-Support Interactions and C1 Chemistry: Transforming Pt-CeO2 into a Highly Active and Stable Catalyst for the Conversion of Carbon Dioxide and Methane
Metal-Support Interactions and C1 Chemistry: Transforming Pt-CeO2 into a Highly Active and Stable Catalyst for the Conversion of Carbon Dioxide and Methane Open
There is an ongoing search for materials which can accomplish the activation of two dangerous greenhouse gases like carbon dioxide and methane. In the area of C1 chemistry, the reaction between CO2 and CH4 to produce syngas, known as metha…
View article: Metal-Support Interactions and C1 Chemistry: Transforming Pt-CeO2 into a Highly Active and Stable Catalyst for the Conversion of Carbon Dioxide and Methane
Metal-Support Interactions and C1 Chemistry: Transforming Pt-CeO2 into a Highly Active and Stable Catalyst for the Conversion of Carbon Dioxide and Methane Open
There is an ongoing search for materials which can accomplish the activation of two dangerous greenhouse gases like carbon dioxide and methane. In the area of C1 chemistry, the reaction between CO2 and CH4 to produce syngas, known as metha…
View article: Vibrational Frequencies of Cerium-Oxide-Bound CO: A Challenge for Conventional DFT Methods
Vibrational Frequencies of Cerium-Oxide-Bound CO: A Challenge for Conventional DFT Methods Open
In ceria-based catalysis, the shape of the catalyst particle, which determines the exposed crystal facets, profoundly affects its reactivity. The vibrational frequency of adsorbed carbon monoxide (CO) can be used as a sensitive probe to id…