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Physical Chemistry

Working Paper

Grand-Canonical Approach to Density Functional Theory of Electrocatalytic Systems: Thermodynamics of Solid-Liquid Interfaces at Constant Ion and Electrode Potentials

Marko Melander, Mikael Kuisma, Thorbjørn Christensen, Karoliina Honkala

Version 2 posted 04 September 2018

1,801

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Catalysis

Working Paper

Computational Screening of Doped Graphene Electrodes for Alkaline CO2 Reduction

Anand Mohan Verma, Karoliina Honkala, Marko Melander

Version 1 posted 17 September 2020

676

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Physical Chemistry

Working Paper

First-principles insight into CO hindered agglomeration of Rh and Pt single atoms on ZrO2

Minttu M. Kauppinen, Marko Melander, Karoliina Honkala

Version 1 posted 31 March 2020

419

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Catalysis

Working Paper

Escaping Scaling Relationships for Water Dissociation at Interfacial Sites of Zirconia-Supported Rh and Pt Clusters

Minttu M. Kauppinen, Ville Korpelin, Anand Mohan Verma, Marko Melander, Karoliina Honkala

Version 1 posted 05 September 2019

607

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1

Citations

Catalysis

Working Paper

The role of polaronic states in the enhancement of CO oxidation by single-atom Pt/CeO2

Minttu Kauppinen, Nathan Daelman, Nuria Lopez, Karoliina Honkala

Version 1 posted 06 June 2022

330

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1

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Catalysis

Working Paper

Ligand assisted hydrogenation of levulinic acid on Pt(111) from first principles calculations

Lars Gell, Karoliina Honkala

Version 1 posted 22 October 2021

491

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Theoretical and Computational Chemistry

Working Paper

Computational Criteria for Hydrogen Evolution Activity on Ligand-protected Au25-based Nanoclusters

Omar Lopez-Estrada, Nisha Mammen, Laura Laverdure, Marko Melander, Hannu Häkkinen, Karoliina Honkala

Version 1 posted 03 January 2023

264

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Understanding Selective Hydrogenation of Phenylacetylene on PdAg Single Atom Alloy: DFT Insights on Molecule Size and Surface Ensemble Effects

Hanan Ibrahim, Timo Weckman, Dmitry Murzin, Karoliina Honkala

Version 1 posted 04 January 2024

258

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1

Citations

Catalysis

Working Paper

Reducing the irreducible: Dispersed metal atoms facilitate reduction of irreducible oxides.

Ville Korpelin, Marko M. Melander, Karoliina Honkala

Version 1 posted 23 September 2021

269

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Catalysis

Working Paper

On the Mechanistic Origins of the pH-Dependency in Au-Catalyzed Glycerol Electro-Oxidation: Insight from First Principles Calculations

Anand Mohan Verma, Laura Laverdure, Marko Melander, Karoliina Honkala

Version 5 posted 09 December 2021

632

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19 results in Karoliina Honkala in Authors: Karoliina Honkala

Grand-Canonical Approach to Density Functional Theory of Electrocatalytic Systems: Thermodynamics of Solid-Liquid Interfaces at Constant Ion and Electrode Potentials

Computational Screening of Doped Graphene Electrodes for Alkaline CO2 Reduction

First-principles insight into CO hindered agglomeration of Rh and Pt single atoms on ZrO2

Escaping Scaling Relationships for Water Dissociation at Interfacial Sites of Zirconia-Supported Rh and Pt Clusters

The role of polaronic states in the enhancement of CO oxidation by single-atom Pt/CeO2

Ligand assisted hydrogenation of levulinic acid on Pt(111) from first principles calculations

Computational Criteria for Hydrogen Evolution Activity on Ligand-protected Au25-based Nanoclusters

Understanding Selective Hydrogenation of Phenylacetylene on PdAg Single Atom Alloy: DFT Insights on Molecule Size and Surface Ensemble Effects

Reducing the irreducible: Dispersed metal atoms facilitate reduction of irreducible oxides.

On the Mechanistic Origins of the pH-Dependency in Au-Catalyzed Glycerol Electro-Oxidation: Insight from First Principles Calculations

19 results in Authors: Karoliina Honkala