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The surface chemistry of norbornadiene and norbornene on Pd(111) and Pd(100): a comparative DFT study

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Abstract

Context

The interaction of norbornadiene (NBD) and norbornene (NBE) with the palladium (111) and (100) surfaces have been investigated using density functional theory (DFT). Five configurations of adsorbed NBD may be formed on Pd(111): endo-tetra-σ, endo-di-σ,π, endo-di-π, exo-di-σ, and exo-π. The NBE molecule adsorbed on Pd(111) may exist in 4 configurations: endo-di-σ, endo-π, exo-di-σ, and exo-π. On Pd(100), a smaller number adsorption configurations of NBD and NBE are formed, since the double bonds of these molecules in the endo-orientation are bound only in a di-σ mode. The adsorption energy of NBD and NBE molecules on Pd(100) is noticeably higher compared to Pd(111), which is due to the surface geometry of Pd(100). The most stable configurations on both Pd facets are endo-tetra-σ for NBD and exo-di-σ for NBE. However, due to smaller adsorption area of the exo-di-σ configuration on Pd(111), a larger number of NBD molecules may adsorbed on the same surface area. Energetically favorable endo-tetra-σ (NBD) and exo-di-σ (NBE) configurations are very mobile on Pd(111). On Pd(100), only NBE molecules can migrate, while NBD migration is hindered due to the high activation barrier.

Methods

All DFT calculations were performed using the Perdew-Burke-Ernzerhof density functional (PBE) with the relativistic SBK effective core potential and TZ2P basis set in the PRIRODA program.

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Data availability

The data used to support the findings of this study are available from the corresponding author upon request.

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Acknowledgements

The Author would like to thank Artem Shamsiev for his help in translating this paper. Calculations were carried out on computational facilities at the Joint Supercomputer Center of the Russian Academy of Sciences.

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The work was financially supported by the Russian Science Foundation (Project No. 23–73-00123).

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  1. MIREA – Russian Technological University, Lomonosov Institute of Fine Chemical Technologies, 86 Vernadsky Avenue, 119571, Moscow, Russian Federation

    Ravshan S. Shamsiev

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Shamsiev, R.S. The surface chemistry of norbornadiene and norbornene on Pd(111) and Pd(100): a comparative DFT study. J Mol Model 29, 342 (2023). https://doi.org/10.1007/s00894-023-05738-7

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