Publications

108 entries « 9 of 11 »

2022

Analysis of Temperature-Programmed Desorption via Equilibrium Thermodynamics

Schmid, Michael; Parkinson, Gareth S.; Diebold, Ulrike

Analysis of Temperature-Programmed Desorption via Equilibrium Thermodynamics

Journal ArticleOpen Access

In: ACS Physical Chemistry Au, vol. 3, iss. 1, pp. 44–62, 2022.

Abstract | Links | BibTeX | Tags: P02, P04

Reaction Modes on a Single Catalytic Particle: Nanoscale Imaging and Micro-Kinetic Modeling

Zeininger, Johannes; Raab, Maximilian; Suchorski, Yuri; Buhr, Sebastian; Stöger-Pollach, Michael; Bernardi, Johannes; Rupprechter, Günther

Reaction Modes on a Single Catalytic Particle: Nanoscale Imaging and Micro-Kinetic Modeling

Journal ArticleOpen Access

In: ACS Catalysis, vol. 12, no. 20, pp. 12774–12785, 2022.

Abstract | Links | BibTeX | Tags: P08

Pattern Formation in Catalytic H2 Oxidation on Rh: Zooming in by Correlative Microscopy

Zeininger, Johannes; Winkler, Philipp; Raab, Maximilian; Suchorski, Yuri; Prieto, Mauricio J.; Tănase, Liviu C.; Caldas, Lucas Souza; Tiwari, Aarti; Schmidt, Thomas; Stöger-Pollach, Michael; Steiger-Thirsfeld, Andreas; Cuenya, Beatriz Roldan; Rupprechter, Günther

Pattern Formation in Catalytic H2 Oxidation on Rh: Zooming in by Correlative Microscopy

Journal ArticleOpen Access

In: ACS Catalysis, vol. 12, no. 19, pp. 11974–11983, 2022.

Abstract | Links | BibTeX | Tags: P08

Hard antiphase domain boundaries in strontium titanate unravelled using machine-learned force fields

Tröster, Andreas; Verdi, Carla; Dellago, Christoph; Rychetsky, Ivan; Kresse, Georg; Schranz, Wilfried

Hard antiphase domain boundaries in strontium titanate unravelled using machine-learned force fields

Journal Article

In: Physical Review Materials, vol. 6, no. 9, pp. 094408, 2022.

Abstract | Links | BibTeX | Tags: P03, P12

Neural-network-backed evolutionary search for SrTiO3(110) surface reconstructions

Wanzenböck, Ralf; Arrigoni, Marco; Bichelmaier, Sebastian; Buchner, Florian; Carrete, Jesús; Madsen, Georg K. H.

Neural-network-backed evolutionary search for SrTiO3(110) surface reconstructions

Journal ArticleOpen Access

In: Digital Discovery, vol. 1, no. 5, pp. 703–710, 2022.

Abstract | Links | BibTeX | Tags: P09

Catalytic aldol condensation of bio-derived furanic aldehydes and acetone: Challenges and opportunities

Tampieri, Alberto; Föttinger, Karin; Barrabés, Noelia; Medina, Francesc

Catalytic aldol condensation of bio-derived furanic aldehydes and acetone: Challenges and opportunities

Journal ArticleOpen Access

In: Applied Catalysis B: Environmental, vol. 319, no. 121889, 2022.

Abstract | Links | BibTeX | Tags: P10

Learning Mappings between Equilibrium States of Liquid Systems Using Normalizing Flows

Coretti, Alessandro; Falkner, Sebastian; Geissler, Phillip; Dellago, Christoph

Learning Mappings between Equilibrium States of Liquid Systems Using Normalizing Flows

Journal ArticleOpen AccessarXiv

In: arXiv, 2022.

Abstract | Links | BibTeX | Tags: P12

Surface chemistry on a polarizable surface: Coupling of CO with KTaO 3(001)

Wang, Zhichang; Reticcioli, Michele; Jakub, Zdenek; Sokolović, Igor; Meier, Matthias; Boatner, Lynn A; Schmid, Michael; Parkinson, Gareth S.; Diebold, Ulrike; Franchini, Cesare; Setvin, Martin

Surface chemistry on a polarizable surface: Coupling of CO with KTaO 3(001)

Journal ArticleOpen Access

In: Science Advances, vol. 8, iss. 33, 2022.

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

Competing electronic states emerging on polar surfaces

Reticcioli, Michele; Wang, Zhichang; Schmid, Michael; Wrana, Dominik; Boatner, Lynn A.; Diebold, Ulrike; Setvin, Martin; Franchini, Cesare

Competing electronic states emerging on polar surfaces

Journal ArticleOpen Access

In: Nature Communications, vol. 13, no. 4311, 2022.

Abstract | Links | BibTeX | Tags: P02, P07

Role of Polarons in Single-Atom Catalysts: Case Study of Me1[Au1,Pt1 and Rh1] on TiO2(110)

Sombut, Panukorn; Puntscher, Lena; Atzmüller, Marlene; Jakub, Zdenek; Reticcioli, Michele; Meier, Matthias; Parkinson, Gareth S.; Franchini, Cesare

Role of Polarons in Single-Atom Catalysts: Case Study of Me1[Au1,Pt1 and Rh1] on TiO2(110)

Journal ArticleOpen Access

In: Topics in Catalysis, vol. 65, pp. 1620–1630, 2022.

Abstract | Links | BibTeX | Tags: P04, P07

108 entries « 9 of 11 »