Publications

108 entries « 1 of 11 »

2025

Preferential CO oxidation (PROX) on LaCoO3–based catalysts: Effect of cobalt oxidation state on selectivity

Yigit, Nevzat; Föttinger, Karin; Bernardi, Johannes; Rupprechter, Günther

Preferential CO oxidation (PROX) on LaCoO3–based catalysts: Effect of cobalt oxidation state on selectivity

Journal ArticleOpen Access

In: Journal of Catalysis, iss. 0021-9517, pp. 115973, 2025.

Abstract | Links | BibTeX | Tags: P08, P10

2024

Sum frequency generation (SFG) spectroscopy at surfaces and interfaces: Adsorbate structure and molecular bond orientation

Li, Xia; Rupprechter, Günther

Sum frequency generation (SFG) spectroscopy at surfaces and interfaces: Adsorbate structure and molecular bond orientation

Journal ArticleOpen Access

In: Surface Science Reports, vol. 79, iss. 4, pp. 100645, 2024.

Abstract | Links | BibTeX | Tags: P08

Mechanistic Insights into CO and H2 Oxidation on Cu/CeO2 Single Atom Catalysts: A Computational Investigation

Tangpakonsab, Parinya; Genest, Alexander; Parkinson, Gareth S.; Rupprechter, Günther

Mechanistic Insights into CO and H2 Oxidation on Cu/CeO2 Single Atom Catalysts: A Computational Investigation

Journal ArticleOpen AccessSubmitted

In: ChemRxiv, 2024.

Abstract | Links | BibTeX | Tags: P04, P08

Neural network enabled molecular dynamics study of HfO2 phase transitions

Bichelmaier, Sebastian; Carrete, Jesús; Madsen, Georg K. H.

Neural network enabled molecular dynamics study of HfO2 phase transitions

Journal ArticleOpen Access

In: Phys. Rev. B, vol. 110, pp. 174105, 2024.

Abstract | Links | BibTeX | Tags: P09

Real-space investigation of polarons in hematite Fe2O3

Redondo, Jesus; Reticcioli, Michele; Gabriel, Vit; Wrana, Dominik; Ellinger, Florian; Riva, Michele; Franceschi, Giada; Rheinfrank, Erik; Sokolovic, Igor; Jakub, Zdenek; Kraushofer, Florian; Alexander, Aji; Patera, Laerte L.; Repp, Jascha; Schmid, Michael; Diebold, Ulrike; Parkinson, Gareth S.; Franchini, Cesare; Kocan, Pavel; Setvin, Martin

Real-space investigation of polarons in hematite Fe2O3

Journal ArticleOpen Access

In: Science Advances, vol. 10, iss. 44, pp. eadp7833, 2024.

Abstract | Links | BibTeX | Tags: P02, P04, P07

Structure of the water/magnetite interface from sum frequency generation experiments and neural network based molecular dynamics simulations

Romano, Salvatore; Kaur, Harsharan; Zelenka, Moritz; Hijes, Pablo Montero De; Eder, Moritz; Parkinson, Gareth S.; Backus, Ellen H. G.; Dellago, Christoph

Structure of the water/magnetite interface from sum frequency generation experiments and neural network based molecular dynamics simulations

Journal ArticleOpen AccessSubmittedarXiv

In: arXiv, 2024.

Abstract | Links | BibTeX | Tags: P04, P11, P12

Hydrothermal synthesis of ZnZrOx catalysts for CO2 hydrogenation to methanol: the effect of pH on structure and activity

Rakngam, Issaraporn; Alves, Gustavo A. S.; Osakoo, Nattawut; Wittayakun, Jatuporn; Konegger, Thomas; Föttinger, Karin

Hydrothermal synthesis of ZnZrOx catalysts for CO2 hydrogenation to methanol: the effect of pH on structure and activity

Journal ArticleOpen AccessAccepted Article

In: RSC Sustainability, 2024.

Abstract | Links | BibTeX | Tags: P10

  How reduction temperature influences the structure of perovskite-oxide catalysts during the dry reforming of methane

Schrenk, Florian; Lindenthal, Lorenz; Drexler, Hedda; Berger, Tobias; Rameshan, Raffael; Ruh, Thomas; Föttinger, Karin; Rameshan, Christoph

How reduction temperature influences the structure of perovskite-oxide catalysts during the dry reforming of methane

Journal ArticleOpen Access

In: RSC Sustainability, vol. 2, iss. 11, pp. 3334-3344, 2024.

Abstract | Links | BibTeX | Tags: P10

Density isobar of water and melting temperature of ice: Assessing common density functionals

de Hijes, Pablo Montero; Dellago, Christoph; Jinnouchi, Ryosuke; Kresse, Georg

Density isobar of water and melting temperature of ice: Assessing common density functionals

Journal ArticleOpen Access

In: The Journal of Chemical Physics, vol. 161, pp. 131102, 2024.

Abstract | Links | BibTeX | Tags: P03, P12

Sum frequency generation (SFG) spectroscopy at surfaces and interfaces: Adsorbate structure and molecular bond orientation

Li, Xia; Rupprechter, Günther

Sum frequency generation (SFG) spectroscopy at surfaces and interfaces: Adsorbate structure and molecular bond orientation

Journal ArticleOpen Access

In: Surface Science Reports, no. 100645, 2024, ISSN: 0167-5729.

Abstract | Links | BibTeX | Tags:

108 entries « 1 of 11 »