Anders Hellman
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View article: A brief overview of deep generative models and how they can be used to discover new electrode materials
A brief overview of deep generative models and how they can be used to discover new electrode materials Open
As humankind searches for sustainable energy solutions, the demand for electrochemistry has increased. Thus, new and more advanced electrode materials are required. However, finding electrodes that meet the necessary performance is a chall…
View article: Investigating the Composition of the Metal Dimer Site in Chabazite for Direct Methane-to-Methanol Conversion
Investigating the Composition of the Metal Dimer Site in Chabazite for Direct Methane-to-Methanol Conversion Open
Methanol is a liquid energy carrier that has the potential to reduce the use of fossil fuels. Industrial production of methanol is currently a multistep high-temperature/high-pressure synthesis route. Direct conversion of methane to methan…
View article: Continuous isomerisation of 2,5‐dimethylfuran to 2,4‐dimethylfuran over Ga‐silicate
Continuous isomerisation of 2,5‐dimethylfuran to 2,4‐dimethylfuran over Ga‐silicate Open
2,4‐dimethylfuran has a rare disubstitution pattern in the five‐membered heterocyclic furan ring that is highly interesting chemically but challenging to access synthetically. We present a heterogeneously catalysed route to synthesise 2,4‐…
View article: Thermodynamic properties for metal oxides from first-principles
Thermodynamic properties for metal oxides from first-principles Open
In this study, an efficient first-principles approach for calculating the thermodynamic properties of mixed metal oxides at high temperatures is demonstrated. More precisely, this procedure combines density functional theory and harmonic p…
View article: Going Beyond Silver in Ethylene Epoxidation with First‐Principles Catalyst Screening
Going Beyond Silver in Ethylene Epoxidation with First‐Principles Catalyst Screening Open
Ethylene epoxidation is industrially and commercially one of the most important selective oxidations. Silver catalysts have been state‐of‐the‐art for decades, their efficiency steadily improving with empirical discoveries of dopants and co…
View article: Discovery of Oxygen Carriers by Mining a First-Principle Database
Discovery of Oxygen Carriers by Mining a First-Principle Database Open
Chemical looping is an innovative technique that relies, to a large extent, on the possibility of finding new oxygen carriers. Until now, these materials have primarily been identified via experimental techniques and therefrom derived insi…
View article: Thermodynamic properties for metal oxides from first-principles
Thermodynamic properties for metal oxides from first-principles Open
In this study, an efficient first-principles approach for calculating the thermodynamic properties of mixed metal oxides at high temperatures is demonstrated. More precisely, this procedure combines density functional theory and harmonic p…
View article: Synthesis and Characterization of Catalytically Active Au Core─Pd Shell Nanoparticles Supported on Alumina
Synthesis and Characterization of Catalytically Active Au Core─Pd Shell Nanoparticles Supported on Alumina Open
A two-step seeded-growth method was refined to synthesize Au@Pd core@shell nanoparticles with thin Pd shells, which were then deposited onto alumina to obtain a supported Au@Pd/Al2O3 catalyst active for prototypical CO oxidation. By the st…
View article: Nanofluidic Trapping of Faceted Colloidal Nanocrystals for Parallel Single-Particle Catalysis
Nanofluidic Trapping of Faceted Colloidal Nanocrystals for Parallel Single-Particle Catalysis Open
Catalyst activity can depend distinctly on nanoparticle size and shape. Therefore, understanding the structure sensitivity of catalytic reactions is of fundamental and technical importance. Experiments with single-particle resolution, wher…
View article: Thermodynamic Analysis on the Fate of Ash Elements in Chemical Looping Combustion of Solid Fuels─Iron-Based Oxygen Carriers
Thermodynamic Analysis on the Fate of Ash Elements in Chemical Looping Combustion of Solid Fuels─Iron-Based Oxygen Carriers Open
Chemical looping combustion (CLC) enables efficient combustion of hydrocarbon fuels while also producing a gas stream with high CO2 concentrations, suitable for carbon capture and storage (CCS). CLC of biomass in combination with CCS resul…
View article: Steps and catalytic reactions: CO oxidation with preadsorbed O on Rh(553)
Steps and catalytic reactions: CO oxidation with preadsorbed O on Rh(553) Open
Industrial catalysts are often comprised of nanoparticles supported on high-surface-area oxides, in order to maximise the catalytically active surface area and thereby utilise the active material better. These nanoparticles expose steps an…
View article: Complete Reaction Cycle for Methane-to-Methanol Conversion over Cu-SSZ-13: First-Principles Calculations and Microkinetic Modeling
Complete Reaction Cycle for Methane-to-Methanol Conversion over Cu-SSZ-13: First-Principles Calculations and Microkinetic Modeling Open
The steadily increasing consumption of natural gas imposes a need to facilitate the handling and distribution of the fuel, which presently is compressed or condensed. Alternatively, reduced volatility and increased tractability are achieve…
View article: Light-Off in Plasmon-Mediated Photocatalysis
Light-Off in Plasmon-Mediated Photocatalysis Open
In plasmon-mediated photocatalysis it is of critical importance to differentiate light-induced catalytic reaction rate enhancement channels, which include near-field effects, direct hot carrier injection, and photothermal catalyst heating.…
View article: First-principles-informed energy span and microkinetic analysis of ethanol catalytic conversion to 1,3-butadiene on MgO
First-principles-informed energy span and microkinetic analysis of ethanol catalytic conversion to 1,3-butadiene on MgO Open
Kinetic modeling of single-step catalytic conversion of ethanol to 1,3-butadiene is necessary to inform accurate process design. This paper uses first-principles-informed energy span and microkinetic analysis to explore the reaction free e…
View article: Selectivity of the First Two Glycerol Dehydrogenation Steps Determined Using Scaling Relationships
Selectivity of the First Two Glycerol Dehydrogenation Steps Determined Using Scaling Relationships Open
Glycerol is a byproduct of biodiesel production and an abundant feedstock that can be used for the synthesis of high-value chemicals. There are many approaches for glycerol valorization, but, due to the complicated reaction mechanism, cont…
View article: Solvent Effects for Methanol Electrooxidation on Gold
Solvent Effects for Methanol Electrooxidation on Gold Open
A detailed understanding of the methanol electrooxidation reaction mechanism is important for the further development of methanol fuel cells. By modeling the reaction on Au(111) using density functional calculations, we investigate the imp…
View article: First-principles-informed energy span and microkinetic analysis of ethanol catalytic conversion to 1,3-butadiene on MgO
First-principles-informed energy span and microkinetic analysis of ethanol catalytic conversion to 1,3-butadiene on MgO Open
First-principles-informed models elucidate the impact of energetic and kinetic limitations on selectivity and activity of ethanol conversion to 1,3-butadiene.
View article: Hydrogen induced interface engineering in Fe<sub>2</sub>O<sub>3</sub>–TiO<sub>2</sub> heterostructures for efficient charge separation for solar-driven water oxidation in photoelectrochemical cells
Hydrogen induced interface engineering in Fe<sub>2</sub>O<sub>3</sub>–TiO<sub>2</sub> heterostructures for efficient charge separation for solar-driven water oxidation in photoelectrochemical cells Open
Approximate energy band diagram and charge transfer mechanism for the Fe2O3–TiO2 photoanode (left) and Fe2O3–H:TiO2 photoanode (right) with external applied anodic potential under illumination.
View article: Data and code for "To every rule there is an exception: A rational extension of Loewenstein's rule"
Data and code for "To every rule there is an exception: A rational extension of Loewenstein's rule" Open
This data set contains data and code related to the paper "To every rule there is an exception: A rational extension of Loewenstein’s rule".
View article: Data and code for "To every rule there is an exception: A rational extension of Loewenstein's rule"
Data and code for "To every rule there is an exception: A rational extension of Loewenstein's rule" Open
This data set contains data and code related to the paper "To every rule there is an exception: A rational extension of Loewenstein’s rule".
View article: Reaction Mechanism for Methane-to-Methanol in Cu-SSZ-13: First-Principles Study of the Z2[Cu2O] and Z2[Cu2OH] Motifs
Reaction Mechanism for Methane-to-Methanol in Cu-SSZ-13: First-Principles Study of the Z2[Cu2O] and Z2[Cu2OH] Motifs Open
As transportation continues to increase world-wide, there is a need for more efficient utilization of fossil fuel. One possibility is direct conversion of the solution gas bi-product CH4 into an energy-rich, easily usable liquid fuel such …
View article: To Every Rule There is an Exception: A Rational Extension of Loewenstein's Rule
To Every Rule There is an Exception: A Rational Extension of Loewenstein's Rule Open
Loewenstein's rule, which states that Al−O−Al motifs are energetically unstable, is fundamental to the understanding and design of zeolites. Here, using a combination of electronic structure calculations and lattice models, we show under w…
View article: To Every Rule There is an Exception: A Rational Extension of Loewenstein's Rule
To Every Rule There is an Exception: A Rational Extension of Loewenstein's Rule Open
Loewenstein's rule, which states that Al−O−Al motifs are energetically unstable, is fundamental to the understanding and design of zeolites. Here, using a combination of electronic structure calculations and lattice models, we show under w…
View article: Hydrogen Evolution Reaction for Vacancy‐Ordered i‐MXenes and the Impact of Proton Absorption into the Vacancies
Hydrogen Evolution Reaction for Vacancy‐Ordered i‐MXenes and the Impact of Proton Absorption into the Vacancies Open
A study of the hydrogen evolution reaction (HER) for Mo‐, W‐, and Nb‐based MXenes is presented, where W 1.33 C MXene with ordered vacancies is chosen for further investigation. The electrochemical measurements show that if the W 1.33 C MXe…
View article: First-principles-informed energy span and microkinetic analysis of ethanol catalytic conversion to 1,3-butadiene on MgO
First-principles-informed energy span and microkinetic analysis of ethanol catalytic conversion to 1,3-butadiene on MgO Open
Kinetic modeling of single-step catalytic conversion of ethanol to 1,3-butadiene is necessary to inform accurate process design. This paper uses first-principles-informed energy span and microkinetic analysis to explore the reaction free e…