Anders Hellman

2025

A brief overview of deep generative models and how they can be used to discover new electrode materials

2025

Catalytic Conversion of Furans to Aromatics over Ga-MFI Zeotypes with Varying Gallium Content

2024

Continuous isomerisation of 2,5-dimethylfuran to 2,4-dimethylfuran over Ga-silicate

2024

Thermodynamic properties for metal oxides from first-principles

2024

Investigating the Composition of the Metal Dimer Site in Chabazite for Direct Methane-to-Methanol Conversion

2024

Thermodynamic analysis on the fate of ash elements in chemical looping combustion of solid fuels – Manganese-Based oxygen carriers

2023

Going Beyond Silver in Ethylene Epoxidation with First-Principles Catalyst Screening

2023

Discovery of Oxygen Carriers by Mining a First-Principle Database

2022

Steps and catalytic reactions: CO oxidation with preadsorbed O on Rh(553)

2022

Nanofluidic Trapping of Faceted Colloidal Nanocrystals for Parallel Single-Particle Catalysis

2022

Synthesis and Characterization of Catalytically Active Au Core─Pd Shell Nanoparticles Supported on Alumina

2022

Thermodynamic Analysis on the Fate of Ash Elements in Chemical Looping Combustion of Solid Fuels Iron-Based Oxygen Carriers

2021

Hydrogen induced interface engineering in Fe2O3-TiO2 heterostructures for efficient charge separation for solar-driven water oxidation in photoelectrochemical cells

2021

To Every Rule There is an Exception: A Rational Extension of Loewenstein's Rule

2021

Hydrogen Evolution Reaction for Vacancy-Ordered i-MXenes and the Impact of Proton Absorption into the Vacancies

2021

Solvent Effects for Methanol Electrooxidation on Gold

2021

First-principles-informed energy span and microkinetic analysis of ethanol catalytic conversion to 1,3-butadiene on MgO

2021

Complete Reaction Cycle for Methane-to-Methanol Conversion over Cu-SSZ-13: First-Principles Calculations and Microkinetic Modeling

2021

Selectivity of the First Two Glycerol Dehydrogenation Steps Determined Using Scaling Relationships

2021

Reaction mechanism for methane-to-methanol in CU-SSZ-13: First-principles study of the Z<inf>2</inf>[Cu<inf>2</inf>O] and Z<inf>2</inf>[Cu<inf>2</inf>oh] motifs

2021

Light-Off in Plasmon-Mediated Photocatalysis

2020

Copper catalysis at operando conditions - bridging the gap between single nanoparticle probing and catalyst-bed-averaging

Influence of Acidity on the Methanol-to-DME Reaction in Zeotypes: A First Principles-Based Microkinetic Study

Improved Water Oxidation Performance of Ultra-thin Planar Hematite Photoanode: Synergistic Effect of In/Sn doping and an Overlayer of Metal Oxyhydroxides

2020

Synergies of co-doping in ultra-thin hematite photoanodes for solar water oxidation: In and Ti as representative case

Partial Electrooxidation of Glycerol on Close-Packed Transition Metal Surfaces: Insights from First-Principles Calculations

2020

Desorption products during linear heating of copper zeolites with pre-adsorbed methanol

Hydrogen treatment and FeOOH overlayer: Effective approaches for enhancing the photoelectrochemical water oxidation performance of bismuth vanadate thin films

Structure and Composition Modification of Ultrasmall Palladium Nanoparticles upon Hydrogenation from First Principles

First-principles study of oxidation state and coordination of Cu-Dimers in Cu-SSZ-13 during methane-to-methanol reaction conditions

Multiscale modelling from quantum level to reactor scale: An example of ethylene epoxidation on silver catalysts

Hybrid Functional Study of the Electro-oxidation of Water on Pristine and Defective Hematite (0001)

2019

First-principles microkinetic study of methane and hydrogen sulfide catalytic conversion to methanethiol/dimethyl sulfide on Mo<inf>6</inf>S<inf>8</inf> clusters: Activity/selectivity of different promoters

Ethylene Epoxidation on Ag(100), Ag(110), and Ag(111): A Joint Ab Initio and Kinetic Monte Carlo Study and Comparison with Experiments

2019

Metal–polymer hybrid nanomaterials for plasmonic ultrafast hydrogen detection

Insight of the methanol-to-DME reaction from descriptor-based microkinetic modelling

2018

Steps Control the Dissociation of CO2 on Cu(100)

The Influence of Inert Ions on the Reactivity of Manganese Oxides

Electrooxidation of Glycerol on Gold in Acidic Medium: A Combined Experimental and DFT Study

Initial oxidation of Cu(100) studied by X-ray photo-electron spectroscopy and density functional theory calculations

Surface terminations of hematite (α-Fe2O3) exposed to oxygen, hydrogen, or water: Dependence on the density functional theory methodology

Descriptor-based microkinetic modelling for methanol-to-DME in zeotypes

Dipole effect on ethylene epoxidation: Influence of alkali metals and chlorine

Initial water adsorption on hematite (α -Fe<inf>2</inf>O<inf>3</inf>) (0001): A DFT + U study

2017

Metal dimer sites in ZSM-5 zeolite for methane-to-methanol conversion from first-principles kinetic modelling: is the [Cu-O-Cu]2+ motif relevant for Ni, Co, Fe, Ag, and Au?

Modelling partial oxidation of methane over ZSM-5 and Mo6S8 catalysts

2017

Methanol Desorption From Cu-ZSM-5 Studied by In Situ Infrared Spectroscopy and First-Principles Calculations

2017

Iron Oxide Films Prepared by Rapid Thermal Processing for Solar Energy Conversion

CH4 and H2S reforming to CH3SH and H-2 catalyzed by metal-promoted Mo6S8 clusters: a first-principles micro-kinetic study

Dream Reaction Come True? Direct Conversion of Methane to Methanol over Cu-zeolites

2017

First-Principles View on Photoelectrochemistry: Water-Splitting as Case Study

Tailoring Charge Recombination in Photoelectrodes Using Oxide Nanostructures

2016

Structure-function relationship for alumina supported platinum during formation of ammonia from nitrogen oxide and hydrogen in presence of oxygen

Direct Conversion of Methane to Methanol over ZSM-5 from First-principles

Using oxide nanostructures to improve photoelectrodes: A first-principles study

Partial oxidation of methane to methanol over ZSM-5 from first-principles

Core−Shell Nanoplasmonic Sensing for Characterization of Biocorona Formation and Nanoparticle Surface Interactions

Geometry and Electronic Properties of Glycerol Adsorbed on Bare and Transition-Metal Surface-Alloyed Au(111): A Density Functional Theory Study

Characterization of Metal-Exchanged Zeolites for Direct Conversion of Methane to Methanol (DCMM)

Electrochemical dehydrogenation of methanol and glycerol on Au(111) with DFT

Electro-oxidation of water on hematite: Effects of surface termination and oxygen vacancies investigated by first-principles

Trends in adsorbate induced core level shifts

Oxidation at the Subnanometer Scale

2015

Correlating flat band and onset potentials for solar water splitting on model hematite photoanodes

2015

Schottky barrier formation and band bending revealed by first- principles calculations

Unravelling the Dependence of Hydrogen Oxidation Kinetics on the Size of Pt Nanoparticles by in Operando Nanoplasmonic Temperature Sensing

2015

The rise of hematite: origin and strategies to reduce the high onset potential for the oxygen evolution reaction

Faceting of Rhodium(553) in Realistic Reaction Mixtures of Carbon Monoxide and Oxygen

The Role of Surface States in the Oxygen Evolution Reaction on Hematite

Metal-oxide sites for facile methane dissociation

2014

Mechanism for Limiting Thickness of Thin Oxide Films on Aluminum

Analysis of Porphyrines as Catalysts for Electrochemical Reduction of O-2 and Oxidation of H2O

Intrinsic Ligand Effect Governing the Catalytic Activity of Pd Oxide Thin Films

2014

Faradaic efficiency of O-2 evolution on metal nanoparticle sensitized hematite photoanodes

Hydrogen-Induced Reconstruction of Cu(100): Two-Dimensional and One-Dimensional Structures of Surface Hydride

Photoelectrochemical Hydrogen Production on alpha-Fe2O3 (0001): Insights from Theory and Experiments

Structure-activity relationship for HC-SCR over Ag/Al2O3 with cyclic and aromatic reductants

Ammonia Synthesis: State of the Bellwether Reaction

Efficient hydrogenation over single-site bimetallic RuSn clusters

Hematite, a promising photoelectrochemical material

On the mechanism for nanoplasmonic enhancement of photon to electron conversion in nanoparticle sensitized hematite films

2013

On the performance of Ag/Al2O3 as a HC-SCR catalyst – influence of silver loading, morphology and nature of the reductant

Methane oxidation over Pd and Pt studied by DFT and kinetic modeling

Simulated Photoemission Spectra of Hydroxylated MgO(100) at Elevated Temperatures

The active site on PdO for methane dissociation

A detailed investigation of the active phase of palladium during methane oxidation

HC-assisted NOx reduction on Agn/Al2O3: a density functional theory study

Low temperature CO oxidation on supported ultrathin MgO films

First-principles insights of the active phase during catalytic reactions

New chemistry on metal supported nanometer-thin oxides

Methane activation on palladium(-oxide)

2012

Mechanism for reversed photoemission core-level shifts of oxidized Ag

Low-temperature methane oxidation over single crystal Pd(100)

The Active Phase of Palladium during Methane Oxidation

First-principles study of photoinduced water-splitting of Fe2O3

2011

Carbonate formation on p(4 x 4)-O/Ag(111)

Combining DRIFT and DFT to characterize NOx species on Ag/α-Al2O3

Low Temperature CO Oxidation over Supported Ultrathin MgO Films

2011

Oxidation and reduction of Pd(100) and aerosol-deposited Pd nanoparticles

2011

First-Principles Study of Photoinduced Water-Splitting on Fe2O3

Water Dissociation on MgO/Ag(100): Support Induced Stabilization or Electron Pairing?

Oxidation of Small Silver Clusters: A Density Functional Theory Study

Initial adsorption of O2 on Si(100): Non-adiabaticity originating both from a discrete and a continuous set of electronic excitations

First-principles studies of NOx chemistry on Agn/Al2O3

Electron Transfer and Nonadiabaticity

Low temperature CO oxidation over supported ultrathin MgO films

Experimental and theoretical characterization of NOx species on Ag/alpha-Al2O3

From Electronic Structure to Catalytic Activity: A Single Descriptor for Adsorption and Reactivity on Transition-Metal Carbides

Characterisation of NOx species on Ag/α-Al2O3 using DFT and DRIFT

Charging of atoms, clusters, and molecules on metal-supported oxides: A general and long-ranged phenomenon

NO2 dissociation on Ag(111) revisited by theory

Activation of Al2O3 by a Long-Ranged Chemical Bond Mechanism

Microkinetic modelling with global thermodynamic consistency

Chapter 10 Electron Transfer and Nonadiabaticity

Phase Characterisation of Ag/α-Al2O3 using NO2 as probe molecule

Structural, Energetic, and Vibrational Properties of NOx Adsorption on Agn, n = 1-8

Theoretical characterization of NOx species on Ag/Al2O3

Including lateral interactions into microkinetic models of catalytic reactions

Non-adiabatic Effects in Initial Sticking

Dipole active rotations of physisorbed H2 and D

Trends in sticking and adsorption of diatomic molecules on the Al(111) surface

Non-adiabatic Effects in Initial Sticking

Potential-energy surfaces for excited states in extended systems

Initial sticking of O2 modeled by nonadiabatic charge transfer