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Thermodynamic Evolution of Cerium Oxide Nanoparticle Morphology Using Carbon Dioxide

Cite this: J. Phys. Chem. C 2020, 124, 42, 23210–23220
Publication Date (Web):September 25, 2020
https://doi.org/10.1021/acs.jpcc.0c07437
Copyright © 2020 American Chemical Society

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    Abstract

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    Surface morphology is known to affect catalytic activity, as some surfaces show greater activity than others. One of the key challenges is to identify strategies to enhance the expression of such surfaces and also to prevent their disappearance over time. Here, we apply density functional theory to the catalytic material CeO2 to predict the effect of adsorbed CO2 on the morphology of the material as a function of temperature and pressure. We predict that CO2 adsorbs as surface carbonates and that the magnitude of the adsorption energy is surface dependent, following the order {100} > {110} > {111}. We show that this difference leads to selective thermodynamic enhancement of {100} surfaces as a function of CO2 partial pressure and temperature. Finally, we show how the calculated surface free energies as a function of external conditions can be deployed to predict changes in the equilibrium particle morphology. These include the prediction that ceria nanoparticles prepared in the presence of supercritical CO2 will favor enhanced cubelike morphologies.

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    Cited By

    This article is cited by 14 publications.

    1. Florian Keller, Johannes Döhn, Axel Groß, Michael Busch. Exploring the Mechanism of the Electrochemical Polymerization of CO2 to Hard Carbon over CeO2(110). The Journal of Physical Chemistry C 2024, Article ASAP.
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    3. Jens Vive Kildgaard, Heine A. Hansen, Tejs Vegge. DFT + U Study of Strain-Engineered CO2 Reduction on a CeO2–x (111) Facet. The Journal of Physical Chemistry C 2021, 125 (26) , 14221-14227. https://doi.org/10.1021/acs.jpcc.1c01019
    4. Abinaya Sindu Pugazhendhi, Craig J. Neal, Khoa Minh Ta, Marco Molinari, Udit Kumar, Fei Wei, Elayaraja Kolanthai, Andrew Ady, Christina Drake, Megan Hughes, Shibu Yooseph, Sudipta Seal, Melanie J. Coathup. A neoteric antibacterial ceria-silver nanozyme for abiotic surfaces. Biomaterials 2024, 307 , 122527. https://doi.org/10.1016/j.biomaterials.2024.122527
    5. Yifei Fu, Craig J. Neal, Elayaraja Kolanthai, Sidra Munir, Khoa Minh Ta, Marco Molinari, Sudipta Seal. Effect of acetate ions and pH on the morphology of cerium oxide nanoparticles. Colloids and Surfaces A: Physicochemical and Engineering Aspects 2023, 679 , 132616. https://doi.org/10.1016/j.colsurfa.2023.132616
    6. Dean C. Sayle, Francesco Caddeo, Lucy M. Morgan, Rachel L. Neale, Thi X.T. Sayle, Carlos Brambila, John Nutter, Umananda Bhatta, Khoa Minh Ta, Joseph M. Flitcroft, Tamil S. Sakthivel, Sudipta Seal, Günter Möbus, Marco Molinari. Aging mechanisms of nanoceria and pathways for preserving optimum morphology. Nano Today 2023, 51 , 101916. https://doi.org/10.1016/j.nantod.2023.101916
    7. Nathalie Tarrat, David Loffreda. Morphological sensitivity of silver nanoparticles to the environment. Environmental Science: Nano 2023, 10 (7) , 1754-1767. https://doi.org/10.1039/D2EN01129H
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    9. C. Brambila, J. Nutter, M. Molinari, D. C. Sayle, T. Sakthivel, S. Seal, G. Möbus. Void space and secondary oriented attachment mechanisms in cerium oxide nanorods. Journal of Nanoparticle Research 2022, 24 (11) https://doi.org/10.1007/s11051-022-05598-x
    10. Fan Lin, Kenneth Rappé, Libor Kovarik, Miao Song, Xiaohong Shari Li, Mark Engelhard, Yong Wang. Effects of high-temperature CeO 2 calcination on the activity of Pt/CeO 2 catalysts for oxidation of unburned hydrocarbon fuels. Catalysis Science & Technology 2022, 12 (8) , 2462-2470. https://doi.org/10.1039/D2CY00030J
    11. Joshua S. Tse, Marco Molinari, Stephen C. Parker, Adam R. Symington. SurfinPy 2.0: A Phase Diagram Generator for Surfaces and Bulk Phases. Journal of Open Source Software 2022, 7 (71) , 4014. https://doi.org/10.21105/joss.04014
    12. Elena Marzia Sala, Nicola Mazzanti, Mogens Bjerg Mogensen, Christodoulos Chatzichristodoulou. Current understanding of ceria surfaces for CO2 reduction in SOECs and future prospects – A review. Solid State Ionics 2022, 375 , 115833. https://doi.org/10.1016/j.ssi.2021.115833
    13. Haiyan Wei, Xinxin Wang, Guoxiu Tong, BaoXin Fan, Xiaojuan Wang, Wenhua Wu. Morphology, size, and defect engineering in CeOHCO 3 hierarchical structures for ultra-wide band microwave absorption. Journal of Materials Chemistry C 2021, 10 (1) , 281-293. https://doi.org/10.1039/D1TC04430C
    14. Adrián Barroso Bogeat, Ginesa Blanco, José María Pintado, Daniel Goma, José Juan Calvino Gámez. Tailoring CO2 adsorption and activation properties of ceria nanocubes by coating with nanometre-thick yttria layers. Surfaces and Interfaces 2021, 26 , 101353. https://doi.org/10.1016/j.surfin.2021.101353

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