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Atomic-scale understanding of oxidation mechanisms of materials by computational approaches: A review

Zhang, X; Zheng, P; Ma, Y; Jiang, Y; Li, H; (2022) Atomic-scale understanding of oxidation mechanisms of materials by computational approaches: A review. Materials and Design , 217 , Article 110605. 10.1016/j.matdes.2022.110605. Green open access

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Abstract

The urgent requirement of minimising the worldwide cost of corrosion, accompanied by the increasingly pivotal role of advanced oxide materials, highlights the importance of understanding the mechanisms of material oxidation at the atomic level, which could help us to precisely control the oxidation processes. Nowadays, we are able to model and predict how the surface structures of materials evolve during oxidation based on the cross-fertilisation of various computational techniques. This review first overviews the state-of-the-art first-principles and force-field-based approaches for modelling surface reactions. Then, classical theories and recent advances in understanding the atomic-scale oxidation of bulk materials are introduced, from the initial solid-gas interactions to the subsequent oxide film growth. Defect-promoted oxidation mechanisms will be discussed in detail. Finally, distinct oxidation mechanisms of nanomaterials are discussed, including nanoparticles, nanowires, and two-dimensional materials, which are significantly different from their bulk counterparts and could result in novel oxide nanostructures with unique properties. This review provides a systematic overview of the central role of computational techniques in probing the atomic-scale oxidation mechanisms, which could further guide the synthesis of oxide-based cutting-edge materials such as ultra-thin oxide films and hollow oxide nanostructures.

Type: Article
Title: Atomic-scale understanding of oxidation mechanisms of materials by computational approaches: A review
Open access status: An open access version is available from UCL Discovery
DOI: 10.1016/j.matdes.2022.110605
Publisher version: https://doi.org/10.1016/j.matdes.2022.110605
Language: English
Additional information: This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).
UCL classification: UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL
URI: https://discovery.ucl.ac.uk/id/eprint/10146692
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