Hydride-Induced Reconstruction of Pd Electrode Surfaces: A Combined Computational and Experimental Study.

Autor: Ngoipala A; School of Chemical Sciences and Chemical Engineering, Bernal Institute, University of Limerick, Limerick, V94 T9PX, Ireland., Schott C; Physics of Energy Conversion and Storage, Department of Physics, Technical University of Munich, James-Franck-Straße 1, 85748, Garching, Germany., Briega-Martos V; Helmholtz Institute Erlangen-Nürnberg for Renewable Energy (IET-2), Forschungszentrum Jülich GmbH, Cauerstr. 1, 91058, Erlangen, Germany., Qamar M; Interdisciplinary Centre for Advanced Materials Simulation (ICAMS), Ruhr-Universität Bochum, 44780, Bochum, Germany., Mrovec M; Interdisciplinary Centre for Advanced Materials Simulation (ICAMS), Ruhr-Universität Bochum, 44780, Bochum, Germany., Javan Nikkhah S; School of Chemical Sciences and Chemical Engineering, Bernal Institute, University of Limerick, Limerick, V94 T9PX, Ireland., Schmidt TO; Physics of Energy Conversion and Storage, Department of Physics, Technical University of Munich, James-Franck-Straße 1, 85748, Garching, Germany., Deville L; Physics of Energy Conversion and Storage, Department of Physics, Technical University of Munich, James-Franck-Straße 1, 85748, Garching, Germany., Capogrosso A; Physics of Energy Conversion and Storage, Department of Physics, Technical University of Munich, James-Franck-Straße 1, 85748, Garching, Germany., Moumaneix L; Department of Chemistry and Materials Science, Aalto University, Kemistintie 1, 02150, Espoo, Finland., Kallio T; Department of Chemistry and Materials Science, Aalto University, Kemistintie 1, 02150, Espoo, Finland., Viola A; Université Grenoble Alpes, Université Savoie Mont Blanc, CNRS, Grenoble INP, LEPMI, Grenoble, 38000, France., Maillard F; Université Grenoble Alpes, Université Savoie Mont Blanc, CNRS, Grenoble INP, LEPMI, Grenoble, 38000, France., Drautz R; Interdisciplinary Centre for Advanced Materials Simulation (ICAMS), Ruhr-Universität Bochum, 44780, Bochum, Germany., Bandarenka AS; Physics of Energy Conversion and Storage, Department of Physics, Technical University of Munich, James-Franck-Straße 1, 85748, Garching, Germany.; Catalysis Research Center TUM, Ernst-Otto-Fischer-Str. 1, 85748, Garching, Germany., Cherevko S; Helmholtz Institute Erlangen-Nürnberg for Renewable Energy (IET-2), Forschungszentrum Jülich GmbH, Cauerstr. 1, 91058, Erlangen, Germany., Vandichel M; School of Chemical Sciences and Chemical Engineering, Bernal Institute, University of Limerick, Limerick, V94 T9PX, Ireland., Gubanova EL; Physics of Energy Conversion and Storage, Department of Physics, Technical University of Munich, James-Franck-Straße 1, 85748, Garching, Germany.
Jazyk: angličtina
Zdroj: Advanced materials (Deerfield Beach, Fla.) [Adv Mater] 2024 Dec 04, pp. e2410951. Date of Electronic Publication: 2024 Dec 04.
DOI: 10.1002/adma.202410951
Abstrakt: 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.
(© 2024 The Author(s). Advanced Materials published by Wiley‐VCH GmbH.)
Databáze: MEDLINE
Externí odkaz: