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Egill Skúlason - Prófessor

Egill Skúlason

–

Verkfræði- og náttúruvísindasvið

Egill Skúlason

Prófessor

Aðsetur
VR-3 / V03-217
Sími
5254684 6948683
Tölvupóstur
egillsk [hjá] hi.is

Starfseining
Iðnaðarverkfræði-, vélaverkfræði- og tölvunarfræðideild, kennsla
Ritaskrá
Egill Skúlason - ritaskrá

Ferilskrá
Egill Skúlason - ferilskrá
ORCID vefsíða
https://orcid.org/0000-0002-0724-680X
Rannsóknagátt – Egill Skúlason

Útgefið efni

2025

Modeling electrochemical nitrogen reductionChem Catalysis

2024

CO₂ hydrogenation to methanol over Pt functionalized Hf-UiO-67 versus Zr-UiO-67Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
Electrochemical Nitrogen Reduction to Ammonia at Ambient Condition on the (111) Facets of Transition Metal CarbonitridesChemPhysChem
Catalytic Nitrogen Reduction on the Transition Metal Carbonitride (110) FacetJournal of Physical Chemistry C
Calculations of the effect of catalyst size and structure on the electrocatalytic reduction of CO₂ on Cu nanoclustersNanoscale
Understanding the Mechanistic Pathways of N₂ Reduction to Ammonia on (110) Facets of Transition Metal CarbidesCrystals
Active Learning for Graph Neural Networks Training in Catalyst Energy Prediction
Towards improved stability of transition metal nitrides in aqueous solutionsProgress in Solid State Chemistry
Are (100) facets of transition metal carbonitrides suitable as electrocatalysts for nitrogen reduction to ammonia at ambient conditions?International Journal of Hydrogen Energy

2023

EditorialChemSusChem
Electrochemical CO₂ reduction towards formic acid and methanol on transition metal oxide surfaces as a function of CO coverageCatalysis Science and Technology
Nitrogen Reduction Reaction to Ammonia on Transition Metal Carbide CatalystsChemSusChem
Self-Supervised Learning with Atom Replacement for Catalyst Energy Prediction by Graph Neural NetworksProcedia Computer Science
Mechanistic Insights in the Catalytic Hydrogenation of CO₂ over Pt Nanoparticles in UiO-67 Metal-Organic FrameworksACS Catalysis
Insight into Catalytic Active Sites on TiO₂/RuO₂ and SnO₂/RuO₂ Alloys for Electrochemical CO₂ Reduction to CO and Formic AcidACS Catalysis
High-throughput computational screening of doped transition metal oxides as catalysts for nitrogen reductionCell Reports Physical Science
Elucidating the Active Sites and Synergies in Water Splitting on Manganese Oxide Nanosheets on Graphite SupportAdvanced Energy Materials
The role of overlayered nitride electro-materials for N2 reduction to ammoniaFrontiers in Catalysis

2022

Investigation into the mechanism of electrochemical nitrogen reduction reaction to ammonia using niobium oxynitride thin-film catalystsElectrochimica Acta
Perspectives on the Competition between the Electrochemical Water and N₂Oxidation on a TiO₂(110) ElectrodeJournal of Physical Chemistry Letters
Demonstration of no catalytical activity of Fe-N-C and Nb-N-C electrocatalysts toward nitrogen reduction using in-line quantificationSusMat
Investigation into the mechanism of electrochemical nitrogen reduction reaction to ammonia using niobium oxynitride thin-film catalystsElectrochimica Acta
Process for electrolytic production of ammonia from nitrogen using metal sulfide catalytic surface
Operando quantification of ammonia produced from computationally-derived transition metal nitride electro-catalystsJournal of Catalysis

2021

Correction to “Computational Screening of Rutile Oxides for Electrochemical Ammonia Formation”ACS Sustainable Chemistry and Engineering
Optimizing Nitrogen Reduction Reaction on NitridesTopics in Catalysis
Effect of co-adsorbed water on electrochemical CO₂ reduction reaction on transition metal oxide catalystsApplied Surface Science
Computational examination of the kinetics of electrochemical nitrogen reduction and hydrogen evolution on a tungsten electrodeJournal of Catalysis
C₃ production from CO₂ reduction by concerted *CO trimerization on a single-atom alloy catalystJournal of Materials Chemistry A
Assessment of the Accuracy of Density Functionals for Calculating Oxygen Reduction Reaction on Nitrogen-Doped GrapheneJournal of Chemical Theory and Computation
A density functional theory study of the mechanism and onset potentials for the major products of NO electroreduction on transition metal catalystsApplied Surface Science
Investigation into the mechanism of electrochemical nitrogen reduction reaction to ammonia using niobium oxynitride thin-film catalystsElectrochimica Acta

2020

Hydrogenation of CO₂ to Methanol by Pt Nanoparticles Encapsulated in UiO-67Journal of the American Chemical Society
Why do RuO2 electrodes catalyze electrochemical CO2 reduction to methanol rather than methane or perhaps neither of those?Chemical Science
Influence of defects and H2O on the hydrogenation of CO2 to methanol over pt nanoparticles in UiO-67 metal-organic frameworkJournal of the American Chemical Society
Are There Any Overlooked Catalysts for Electrochemical NH₃ Synthesis—New Insights from Analysis of Thermochemical DataiScience
Preparation of Nafion Membranes for Reproducible Ammonia Quantification in Nitrogen Reduction Reaction ExperimentsAngewandte Chemie - International Edition
Mechanisms and Potential-Dependent Energy Barriers for Hydrogen Evolution on Supported MoS₂CatalystsJournal of Physical Chemistry C

2019

Elucidation of temperature-programmed desorption of high-coverage hydrogen on Pt(211), Pt(221), Pt(533) and Pt(553) based on density functional theory calculationsPhysical Chemistry Chemical Physics
Geometric and Electronic Effects Contributing to N₂ Dissociation Barriers on a Range of Active Sites on Ru NanoparticlesJournal of Physical Chemistry C
Assessment of constant-potential implicit solvation calculations of electrochemical energy barriers for h₂ evolution on ptJournal of Physical Chemistry C
Biomimetic Nitrogen Fixation Catalyzed by Transition Metal Sulfide Surfaces in an Electrolytic CellChemSusChem
Addition toJournal of Physical Chemistry C
ErratumJournal of Physical Chemistry C
Elucidating the Mechanism of Electrochemical N₂ Reduction at the Ru(0001) ElectrodeACS Catalysis
Catalytic trends of nitrogen doped carbon nanotubes for oxygen reduction reactionNanoscale

2018

Calculations of Product Selectivity in Electrochemical CO2 ReductionACS Catalysis
Trends of Electrochemical CO₂ Reduction Reaction on Transition Metal Oxide CatalystsJournal of Physical Chemistry C
Applications of Transition Metal Nitrides as Electrocatalysts

2017

Onset potentials for different reaction mechanisms of nitrogen activation to ammonia on transition metal nitride electro-catalystsCatalysis Today
Atomic scale simulations of heterogeneous electrocatalysisAdvances in Physics: X
Hydrogen evolution reaction catalyzed by transition-metal nitridesJournal of Physical Chemistry C
Computational Predictions of Catalytic Activity of Zincblende (110) Surfaces of Metal Nitrides for Electrochemical Ammonia SynthesisJournal of Physical Chemistry C
Computational Screening of Rutile Oxides for Electrochemical Ammonia FormationACS Sustainable Chemistry and Engineering
Electrochemical synthesis of ammonia via Mars-van Krevelen mechanism on the (111) facets of group III–VII transition metal mononitridesCatalysis Today
Hydrogen Evolution Reaction Catalyzed by Transition-Metal NitridesJournal of Physical Chemistry C

2016

Faraday efficiency and mechanism of electrochemical surface reactionsFaraday Discussions
On the pH dependence of electrochemical proton transfer barriersCatalysis Today
Electroreduction of N₂ to Ammonia at Ambient Conditions on Mononitrides of Zr, Nb, Cr, and VACS Catalysis
Application to large systemsFaraday Discussions

2015

Nitrogen activation to ammonia via a mars-van krevelen mechanism on nitride electro-catalysts
Transition metal nitride catalysts for electrochemical reduction of nitrogen to ammonia at ambient conditionsProcedia Computer Science
Enabling electrochemical reduction of nitrogen to ammonia at ambient conditions through rational catalyst designPhysical Chemistry Chemical Physics
The Mechanism of Industrial Ammonia Synthesis RevisitedJournal of Physical Chemistry C
Transition metal nitrides as promising electro-catalysts for either reduction of nitrogen to ammonia or hydrogen evolution reaction
Theoretical calculations of electrochemical reduction of CO2 at cu and cu-au nanoparticles
Modeling electrochemical reactions at the solid-liquid interface using density functional calculationsProcedia Computer Science
Computational study of electrochemical CO₂ reduction at transition metal electrodesProcedia Computer Science

2014

Catalytic activity of Pt nano-particles in H2 formationTopics in Catalysis
A systematic, first-principles study of the structural preference and magnetic properties of mononitrides of the d-block metalsJournal of Alloys and Compounds
Stability and magnetism of transition metal nitride surfacesJournal of Alloys and Compounds
Catalytic activity of Pt nano-particles for H₂ formationTopics in Catalysis

2013

Hydrogen adsorption and desorption at the Pt(110)-(1×2) surfacePhysical Chemistry Chemical Physics
Catalytic activity of platinum nanoparticles for H2 formation
Modeling of the symmetry factor of electrochemical proton discharge via the Volmer reactionCatalysis Today

2012

Reentrant mechanism for associative desorptionPhysical Review Letters
A theoretical evaluation of possible transition metal electro-catalysts for N₂ reductionPhysical Chemistry Chemical Physics
Local density of states analysis using Bader decomposition for N ₂ and CO ₂ adsorbed on Pt(110)-(1 × 2) electrodesJournal of Chemical Physics
A systematic DFT study of hydrogen diffusion on transition metal surfacesSurface Science

2011

Universal transition state scaling relations for (de)hydrogenation over transition metalsPhysical Chemistry Chemical Physics
Standard hydrogen electrode and potential of zero charge in density functional calculationsPhysical Review B - Condensed Matter and Materials Physics

2010

Modeling the electrochemical hydrogen oxidation and evolution reactions on the basis of density functional theory calculationsJournal of Physical Chemistry C
Hydrogen adsorption on palladium and palladium hydride at 1 barSurface Science
ErratumJournal of Physical Chemistry C
The oxygen reduction reaction mechanism on Pt(1 1 1) from density functional theory calculationsElectrochimica Acta

2009

Hvernig myndast vetnissameindin úr róteindum og rafeindum?RAUST - Tímarit um raunvísindi og stærðfræði

2008

Modeling the electrified solid-liquid interfaceChemical Physics Letters

2007

Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfacesPhysical Review Letters
Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrodePhysical Chemistry Chemical Physics
Cyclic voltammetry from first-principles
Cyclic voltammograms for H on Pt(111) and Pt(100) from first principlesPhysical Review Letters

2006

Predicting catalysisJournal of Physical Chemistry B