Hydride-Induced Reconstruction of Pd Electrode Surfaces: A Combined Computational and Experimental Study
Ngoipala A, Schott C, Briega-Martos V, Qamar M, Mrovec M, Javan Nikkhah S, Schmidt TO, Deville L, Capogrosso A, Moumaneix L, Kallio T, Viola A, Maillard F, Drautz R, Bandarenka AS, Cherevko S, Vandichel M, Gubanova EL (2025)
Publication Type: Journal article
Publication year: 2025
Journal
Book Volume: 37
Article Number: 2410951
Journal Issue: 4
Abstract
Designing electrocatalysts with optimal activity and selectivity relies on a thorough understanding of the surface structure under reaction conditions. In this study, experimental and computational approaches are combined to elucidate reconstruction processes on low-index Pd surfaces during H-insertion following proton electroreduction. While electrochemical scanning tunneling microscopy clearly reveals pronounced surface roughening and morphological changes on Pd(111), Pd(110), and Pd(100) surfaces during cyclic voltammetry, a complementary analysis using inductively coupled plasma mass spectrometry excludes Pd dissolution as the primary cause of the observed restructuring. Large-scale molecular dynamics simulations further show that these surface alterations are related to the creation and propagation of structural defects as well as phase transformations that take place during hydride formation.
Involved external institutions
University of Limerick
Ireland (IE)
Technische Universität München (TUM)
Germany (DE)
Forschungszentrum Jülich / Research Centre Jülich (FZJ)
Germany (DE)
Ruhr-Universität Bochum (RUB)
Germany (DE)
Aalto University Espoo
Finland (FI)
University of Grenoble Alpes (UGA) / Université de Grenoble
France (FR)
Ireland (IE)
Technische Universität München (TUM)
Germany (DE)
Forschungszentrum Jülich / Research Centre Jülich (FZJ)
Germany (DE)
Ruhr-Universität Bochum (RUB)
Germany (DE)
Aalto University Espoo
Finland (FI)
University of Grenoble Alpes (UGA) / Université de Grenoble
France (FR)
How to cite
APA:
Ngoipala, A., Schott, C., Briega-Martos, V., Qamar, M., Mrovec, M., Javan Nikkhah, S.,... Gubanova, E.L. (2025). Hydride-Induced Reconstruction of Pd Electrode Surfaces: A Combined Computational and Experimental Study. Advanced Materials, 37(4). https://doi.org/10.1002/adma.202410951
MLA:
Ngoipala, Apinya, et al. "Hydride-Induced Reconstruction of Pd Electrode Surfaces: A Combined Computational and Experimental Study." Advanced Materials 37.4 (2025).
BibTeX: Download