Hydride‐Induced Reconstruction of Pd Electrode Surfaces: A Combined Computational and Experimental Study
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.
Authors
- Sousa Javan Nikkhah (ORCID: https://orcid.org/0000-0003-1725-4069)
- Lilian Moumaneix (ORCID: https://orcid.org/0000-0003-3094-9172)
- Christian Schott (ORCID: https://orcid.org/0000-0002-5865-6139)
- Matthias Vandichel (ORCID: https://orcid.org/0000-0003-1592-0726)
- Ralf Drautz (ORCID: https://orcid.org/0000-0001-7101-8804)
- Thorsten O. Schmidt (ORCID: https://orcid.org/0000-0002-8262-1649)
- Valentín Briega‐Martos (ORCID: https://orcid.org/0000-0001-8407-2260)
- Matous Mrovec (ORCID: https://orcid.org/0000-0001-8216-2254)
- Frédéric Maillard (ORCID: https://orcid.org/0000-0002-6470-8900)
- Apinya Ngoipala (ORCID: https://orcid.org/0000-0002-8463-964X)
- Minaam Qamar (ORCID: https://orcid.org/0000-0002-3342-4307)
- Elena L. Gubanova (ORCID: https://orcid.org/0000-0003-3375-9833)
- Serhiy Cherevko (ORCID: https://orcid.org/0000-0002-7188-4857)
- Tanja M. Kallio (ORCID: https://orcid.org/0000-0001-6671-8582)
- Aliaksandr S. Bandarenka (ORCID: https://orcid.org/0000-0002-5970-4315)
- Andrea Capogrosso (ORCID: https://orcid.org/0009-0003-0214-5545)
- Lewin V. Deville (ORCID: https://orcid.org/0009-0001-3779-6132)
- Arnaud Viola (ORCID: https://orcid.org/0000-0002-4933-3127)
Institutions
- Institut polytechnique de Grenoble (FR)
- Centre National de la Recherche Scientifique (FR)
- Forschungszentrum Jülich (DE)
- University of Limerick (IE)
- Fischer (Germany) (DE)
- Helmholtz Institute Erlangen-Nürnberg (DE)
- Technical University of Munich (DE)
- Université Savoie Mont Blanc (FR)
- Université Grenoble Alpes (FR)
- Ruhr University Bochum (DE)
- Aalto University (FI)
Publication Details
- Journal
- Advanced Materials
- Published
- 2024-12-04
- DOI
- https://doi.org/10.1002/adma.202410951
- Citations
- 14
- Primary Topic
- Ammonia Synthesis and Nitrogen Reduction
- Type
- article
- Field-Weighted Citation Impact
- 1.50
Funders
- European Commission
- Deutsche Forschungsgemeinschaft
- Irish Research Council
- H2020 Future and Emerging Technologies
- H2020 Marie Skłodowska-Curie Actions