Publications

57 entries « 1 of 6 »

2022

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

Machine learning for exploring small polaron configurational space

Birschitzky, Viktor C; Ellinger, Florian; Diebold, Ulrike; Reticcioli, Michele; Franchini, Cesare

Machine learning for exploring small polaron configurational space

Journal ArticleOpen Access

In: npj Computational Materials, vol. 8, no. 125, 2022.

Abstract | Links | BibTeX | Tags: P02, P07

Structure of an Ultrathin Oxide on Pt3Sn(111) Solved by Machine Learning Enhanced Global Optimization

Merte, Lindsay R; Bisbo, Malthe Kjær; Sokolović, Igor; Setvín, Martin; Hagman, Benjamin; Shipilin, Mikhail; Schmid, Michael; Diebold, Ulrike; Lundgren, Edvin; Hammer, Bjørk

Structure of an Ultrathin Oxide on Pt3Sn(111) Solved by Machine Learning Enhanced Global Optimization

Journal ArticleOpen Access

In: Angewandte Chemie - International Edition, vol. 61, iss. 25, pp. e202204244, 2022.

Abstract | Links | BibTeX | Tags: P02

CO oxidation by Pt2/Fe3O4: Metastable dimer and support configurations facilitate lattice oxygen extraction

Meier, Matthias; Hulva, Jan; Jakub, Zdenek; Kraushofer, Florian; Bobić, Mislav; Bliem, Roland; Setvin, Martin; Schmid, Michael; Diebold, Ulrike; Franchini, Cesare; Parkinson, Gareth S

CO oxidation by Pt2/Fe3O4: Metastable dimer and support configurations facilitate lattice oxygen extraction

Journal ArticleOpen Access

In: ScienceAdvances, vol. 8, iss. 13, pp. eabn4580, 2022.

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

Modeling polarons in density functional theory: lessons learned from TiO2

Reticcioli, Michele; Diebold, Ulrike; Franchini, Cesare

Modeling polarons in density functional theory: lessons learned from TiO2

Journal ArticleOpen Access

In: Journal of Physics: Condensed Matter, vol. 34, no. 20, pp. 204006, 2022.

Abstract | Links | BibTeX | Tags: P02, P07

Reconstruction changes drive surface diffusion and determine the flatness of oxide surfaces

Franceschi, Giada; Schmid, Michael; Diebold, Ulrike; Riva, Michele

Reconstruction changes drive surface diffusion and determine the flatness of oxide surfaces

Journal ArticleOpen Access

In: Journal of Vacuum Science & Technology A, vol. 40, no. 2, pp. 023206, 2022.

Abstract | Links | BibTeX | Tags: P02

Why and How Savitzky–Golay Filters Should Be Replaced

Schmid, Michael; Rath, David; Diebold, Ulrike

Why and How Savitzky–Golay Filters Should Be Replaced

Journal ArticleOpen Access

In: ACS Measurement Science Au, vol. 2, no. 2, pp. 185–196, 2022.

Abstract | Links | BibTeX | Tags: P02

High-performance water gas shift induced by asymmetric oxygen vacancies: Gold clusters supported by ceria-praseodymia mixed oxides

Shi, Junjie; Li, Hailian; Genest, Alexander; Zhao, Weixuan; Qi, Pengfei; Wang, Tao; Rupprechter, Günther

High-performance water gas shift induced by asymmetric oxygen vacancies: Gold clusters supported by ceria-praseodymia mixed oxides

Journal ArticleOpen Access

In: Applied Catalysis B: Environmental, vol. 301, pp. 120789, 2022.

Abstract | Links | BibTeX | Tags: P08

Effects of Mg, Ca, Sr, and Ba Dopants on the Performance of La2O3 Catalysts for the Oxidative Coupling of Methane

Kiatsaengthong, Danusorn; Jaroenpanon, Kanticha; Somchuea, Pooripong; Chukeaw, Thanaphat; Chareonpanich, Metta; Faungnawakij, Kajornsak; Sohn, Hiesang; Rupprechter, Günther; Seubsai, Anusorn

Effects of Mg, Ca, Sr, and Ba Dopants on the Performance of La2O3 Catalysts for the Oxidative Coupling of Methane

Journal ArticleOpen Access

In: ACS Omega, vol. 7, no. 2, pp. 1785–1793, 2022.

Abstract | Links | BibTeX | Tags: P08

57 entries « 1 of 6 »