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Egill Skúlason - Professor

Egill Skúlason

–

School of Engineering and Natural Sciences

Egill Skúlason

Professor

Location
VR-3 / V03-217
Phone
525 - 4684 6948683
Email
egillsk [at] hi.is

Unit
Faculty of Industrial Engineering, Mechanical Engineering and Computer Science
Published Work
Egill Skúlason - published work

Curriculum Vitae
Egill Skúlason - Curriculum Vitae
ORCID site
https://orcid.org/0000-0002-0724-680X
Research portal – Egill Skúlason

Published works

2024

Are (100) facets of transition metal carbonitrides suitable as electrocatalysts for nitrogen reduction to ammonia at ambient conditions?International Journal of Hydrogen Energy
Calculations of the effect of catalyst size and structure on the electrocatalytic reduction of CO₂ on Cu nanoclustersNanoscale
Towards improved stability of transition metal nitrides in aqueous solutionsProgress in Solid State Chemistry
Electrochemical Nitrogen Reduction to Ammonia at Ambient Condition on the (111) Facets of Transition Metal CarbonitridesChemPhysChem
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
Catalytic Nitrogen Reduction on the Transition Metal Carbonitride (110) FacetJournal of Physical Chemistry C
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

2023

EditorialChemSusChem
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
Nitrogen Reduction Reaction to Ammonia on Transition Metal Carbide CatalystsChemSusChem
Electrochemical CO₂ reduction towards formic acid and methanol on transition metal oxide surfaces as a function of CO coverageCatalysis Science and Technology
Self-Supervised Learning with Atom Replacement for Catalyst Energy Prediction by Graph Neural NetworksProcedia Computer Science
The role of overlayered nitride electro-materials for N2 reduction to ammoniaFrontiers in Catalysis
Elucidating the Active Sites and Synergies in Water Splitting on Manganese Oxide Nanosheets on Graphite SupportAdvanced Energy Materials

2022

Investigation into the mechanism of electrochemical nitrogen reduction reaction to ammonia using niobium oxynitride thin-film catalystsElectrochimica Acta
Investigation into the mechanism of electrochemical nitrogen reduction reaction to ammonia using niobium oxynitride thin-film catalystsElectrochimica Acta
Operando quantification of ammonia produced from computationally-derived transition metal nitride electro-catalystsJournal of Catalysis
Process for electrolytic production of ammonia from nitrogen using metal sulfide catalytic surface
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

2021

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
Investigation into the mechanism of electrochemical nitrogen reduction reaction to ammonia using niobium oxynitride thin-film catalystsElectrochimica Acta
Computational examination of the kinetics of electrochemical nitrogen reduction and hydrogen evolution on a tungsten electrodeJournal of Catalysis
Effect of co-adsorbed water on electrochemical CO₂ reduction reaction on transition metal oxide catalystsApplied Surface Science
Optimizing Nitrogen Reduction Reaction on NitridesTopics in Catalysis
Correction to “Computational Screening of Rutile Oxides for Electrochemical Ammonia Formation”ACS Sustainable Chemistry and Engineering
A density functional theory study of the mechanism and onset potentials for the major products of NO electroreduction on transition metal catalystsApplied Surface Science

2020

Why do RuO2 electrodes catalyze electrochemical CO2 reduction to methanol rather than methane or perhaps neither of those?Chemical Science
Hydrogenation of CO₂ to Methanol by Pt Nanoparticles Encapsulated in UiO-67Journal of the American Chemical Society
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
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
Are There Any Overlooked Catalysts for Electrochemical NH₃ Synthesis—New Insights from Analysis of Thermochemical DataiScience

2019

Biomimetic Nitrogen Fixation Catalyzed by Transition Metal Sulfide Surfaces in an Electrolytic CellChemSusChem
Catalytic trends of nitrogen doped carbon nanotubes for oxygen reduction reactionNanoscale
ErratumJournal of Physical Chemistry C
Elucidating the Mechanism of Electrochemical N₂ Reduction at the Ru(0001) ElectrodeACS Catalysis
Addition toJournal of Physical Chemistry C
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
Assessment of constant-potential implicit solvation calculations of electrochemical energy barriers for h₂ evolution on ptJournal of Physical Chemistry C
Geometric and Electronic Effects Contributing to N₂ Dissociation Barriers on a Range of Active Sites on Ru NanoparticlesJournal of Physical Chemistry C

2018

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

2017

Hydrogen evolution reaction catalyzed by transition-metal nitridesJournal of Physical Chemistry C
Onset potentials for different reaction mechanisms of nitrogen activation to ammonia on transition metal nitride electro-catalystsCatalysis Today
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
Computational Predictions of Catalytic Activity of Zincblende (110) Surfaces of Metal Nitrides for Electrochemical Ammonia SynthesisJournal of Physical Chemistry C
Atomic scale simulations of heterogeneous electrocatalysisAdvances in Physics: X

2016

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

2015

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

2014

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

2013

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

2012

Reentrant mechanism for associative desorptionPhysical Review Letters
A systematic DFT study of hydrogen diffusion on transition metal surfacesSurface Science
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

2011

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

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

2006

Predicting catalysisJournal of Physical Chemistry B