ArticleThe journal of physical chemistry letters2024
Multicoverage Study of Femtosecond Laser-Induced Desorption of CO from Pd(111).
Article in The journal of physical chemistry letters, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Dynamic Training Enhances Machine Learning Potentials for Long-Lasting Molecular Dynamics.Journal of chemical information and modeling · 2025Article
- Machine learning and data-driven methods in computational surface and interface science.npj computational materials · 2025Review
- Understanding the Photoinduced Desorption and Oxidation of CO on Ru(0001) Using a Neural Network Potential Energy Surface.JACS Au · 2024Article
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Authors and funding
6 authors.
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Abstract
We study the strong coverage dependence of the femtosecond laser-induced desorption of CO from Pd(111) using molecular dynamics simulations that consistently include the effect of the laser-induced hot electrons on both the adsorbates and surface atoms. Adiabatic forces are obtained from a multicoverage neural network potential energy surface that we construct using data from density functional theory calculations for 0.33 and 0.75 monolayer (ML). Our molecular dynamics simulations performed for these two trained coverages and an additional intermediate coverage of 0.60 ML reproduce well the peculiarities of the experimental findings. The performed simulations also permit us to disentangle the relative role played by the excited electrons and phonons on the desorption process and discover interesting properties of the reaction dynamics as the relevance that the precursor physisorption well acquires during the dynamics as coverage increases.
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Registered trials
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