Proceedings of MATSUS Fall 2024 Conference (MATSUSFall24)
DOI: https://doi.org/10.29363/nanoge.matsusfall.2024.225
Publication date: 28th August 2024
The structure–activity relationship is a cornerstone topic in catalysis, which lays the foundation for the design and functionalization of catalytic materials. Of particular interest is the catalysis of the hydrogen evolution reaction (HER) by palladium (Pd), which is envisioned to play a major role in realizing a hydrogen-based economy. Designing Pd-based catalysts with optimal activity and selectivity relies on a thorough understanding of the surface structure under reaction conditions. Herein, first-principles density functional theory calculations are employed to investigate the stability of Pd-hydride/Pd interfaces under electrochemical conditions and the effect of Pd-hydride formation on the HER activity. Based on calculated Pourbaix diagrams, we can identify the relevant regions close to the equilibrium electrode potential and pH for the HER, where the Pd surfaces start to be covered by hydrogen adatoms, and when the electrode potential is decreased, there are clear thermodynamic indications for more and more subsurface hydride layers [1-2]. The formation of subsurface hydride results in a compressive strain that lowers the magnitude of the H adsorption free energy on Pd surfaces, thereby increasing the HER activities. Our results reveal an activity trend following Pd(111) > Pd(110) > Pd(100) and that the formation of subsurface hydride layers causes morphological changes and strain, which affect the activity for proton electroreduction and HER, as well as the nature of active sites [3]. Further, computational approaches to elucidate the reconstruction processes on these low-index Pd surfaces during proton electroreduction will be discussed and insights corroborated by experimental electrochemical scanning tunneling microscopy and on-line electrochemical inductively coupled plasma mass spectrometry during cyclic voltammetry. Reconstruction phenomena, creation of defects, phase transformations, and dislocations within the Pd subsurface layers upon the hydride formation, will be discussed in detail on the basis of molecular dynamics simulations. Summarizing, significant insights into the role of hydride formation on the structure–activity relations toward the design of efficient Pd-based nanocatalysts for HER.
This project has received funding from the European Union’s Horizon 2020 research and innovation program under Grant Agreement HERMES No. 952184. A.N., R.L. and M.V. acknowledge the funding from the Irish Research Council Government of Ireland Postgraduate Scholarship (project IDs: GOIPG/2021/867 and GOIPG/2022/442). The authors would like to thank the Irish Centre for High-End Computing (ICHEC) for the provision of computational facilities and support. S.J.N. is grateful for the support by Enterprise Ireland and the European Union’s Horizon 2020 research and innovation programme under Marie Skłodowska-Curie (grant agreement no. 847402, project ID: MF20210297).
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