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Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Phys. Chem. C 2020, 124, 28, 15216-15224
RETURN TO ISSUEPREVC: Surfaces, Interfa...C: Surfaces, Interfaces, Porous Materials, and CatalysisNEXT

Diffusion on a Crowded Surface: kMC Simulations

Cite this: J. Phys. Chem. C 2020, 124, 28, 15216–15224
Publication Date (Web):June 9, 2020
https://doi.org/10.1021/acs.jpcc.0c03042
Copyright © 2020 American Chemical Society
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    Abstract

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    Recently, a surprisingly fast diffusion of O atoms on a fully CO-covered Ru(0001) surface has been observed using video-rate scanning tunneling microscopy. This finding has been explained by a so-called door-opening mechanism in which intermittent diffusion pathways are created by local density fluctuations in the CO layer. Using input from density functional theory calculations, we here report a kinetic Monte Carlo (kMC) study of the diffusion mechanism of oxygen atoms on a CO-covered Ru(0001) surface. Based on the good agreement between theory and experiment, we elucidate details of the diffusion mechanism that cannot directly be derived from the experiment and from static information on the underlying potential energy surface alone. In particular, by performing a sensitivity analysis with respect to the repulsion between the adsorbed CO molecules, we identify the critical role of this repulsion for the effectiveness of the door-opening mechanism.

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jpcc.0c03042.

    • The set of rules used to perform the kinetic Monte Carlo simulations and energies along the diffusion paths determined with the nudged elastic band method (PDF)

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    Cited By

    This article is cited by 9 publications.

    1. Zihao Fang, Anran Bao, Yuemiao Lai, Lanlan Yao, Ziling Zeng, Ruijie Hou, Junhao Li, Dengfang Tang, Xiao Chen, Chuanqi Huang, Yuan Tan, Xingkun Chen, Qing Guo, Xueming Yang, Wenshao Yang. Direct Visualization of CO Interaction on Oxygen Poisoned Co(0001). The Journal of Physical Chemistry Letters 2023, 14 (42) , 9385-9391. https://doi.org/10.1021/acs.jpclett.3c02479
    2. Hannah Illner, Sung Sakong, Ann-Kathrin Henß, Axel Groß, Joost Wintterlin. Diffusion of O Atoms on a CO-Covered Ru(0001) Surface─A Combined High-Speed Scanning Tunneling Microscopy and Density Functional Theory Study at an Enhanced CO Coverage. The Journal of Physical Chemistry C 2023, 127 (15) , 7197-7210. https://doi.org/10.1021/acs.jpcc.3c00449
    3. Auguste Tetenoire, J. Iñaki Juaristi, Maite Alducin. Insights into the Coadsorption and Reactivity of O and CO on Ru(0001) and Their Coverage Dependence. The Journal of Physical Chemistry C 2021, 125 (23) , 12614-12627. https://doi.org/10.1021/acs.jpcc.1c01618
    4. M. Pineda, M. Stamatakis. Kinetic Monte Carlo simulations for heterogeneous catalysis: Fundamentals, current status, and challenges. The Journal of Chemical Physics 2022, 156 (12) https://doi.org/10.1063/5.0083251
    5. P K Messer, A-K Henß, D C Lamb, J Wintterlin. A multiscale wavelet algorithm for atom tracking in STM movies. New Journal of Physics 2022, 24 (3) , 033016. https://doi.org/10.1088/1367-2630/ac4ad5
    6. Jesse M. Sestito, Tequila A.L. Harris, Yan Wang. Reduced-order kinetic Monte Carlo model to simulate water diffusion in biodegradable polymers. Computational Materials Science 2022, 203 , 111141. https://doi.org/10.1016/j.commatsci.2021.111141
    7. Leonard Gura, Zechao Yang, Joachim Paier, Florian Kalaß, Matthias Brinker, Heinz Junkes, Markus Heyde, Hans-Joachim Freund. Resolving atomic diffusion in Ru ( 0001 ) − O ( 2 × 2 ) with spiral high-speed scanning tunneling microscopy. Physical Review B 2022, 105 (3) https://doi.org/10.1103/PhysRevB.105.035411
    8. Anton Tamtögl, Emanuel Bahn, Marco Sacchi, Jianding Zhu, David J. Ward, Andrew P. Jardine, Stephen J. Jenkins, Peter Fouquet, John Ellis, William Allison. Motion of water monomers reveals a kinetic barrier to ice nucleation on graphene. Nature Communications 2021, 12 (1) https://doi.org/10.1038/s41467-021-23226-5
    9. David Mahlberg, Axel Groß. Vacancy assisted diffusion on single‐atom surface alloys. ChemPhysChem 2021, 22 (1) , 29-39. https://doi.org/10.1002/cphc.202000838
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