Insights of the Multimode Orientation-Dependent Initial Oxidation of Aluminum by First-Principles Theory CalculationsShow others and affiliations
2024 (English)In: ACS Applied Materials and Interfaces, ISSN 1944-8244, E-ISSN 1944-8252, Vol. 16, no 42, p. 57901-57914Article in journal (Refereed) Published
Abstract [en]
A fundamental understanding of the oxidation mechanisms of aluminum (Al) alloys is of great importance for its applications in corrosion, catalysis, sensors, etc. In this work, we systematically investigated the first-stage oxidation behaviors of three low-index Al facets with O coverage up to two monolayers (ML) by using density-functional theory (DFT). The large negative adsorption energies indicated favorable oxidation on all three facets. However, distinctive structural and electronic changes induced by the adsorption of oxygen have led to different oxidation modes. More specifically, the oxidation process proceeded by "intercalating" into the subsurface region along the (111) plane out of the (110) facet with spontaneous O ingress into (110) far below one ML, as revealed by the electron density distribution, whereas the oxide ad-layer grew in a "layer-by-layer" mode on Al(111) and (001) facets. Moreover, various Al-O complexes with different atomic coordination numbers (CN), configurations, and sizes may be indicators of the tendency of an Al surface to be oxidized. Besides, the oxide phases formed on (111)/(001) and (110) assembled the Al-O bond distribution within alpha-Al2O3 and gamma-Al(2)O3, respectively.
Place, publisher, year, edition, pages
American Chemical Society (ACS) , 2024. Vol. 16, no 42, p. 57901-57914
Keywords [en]
aluminum oxidation, crystal orientation, localcoordination environment, DFT, atomistic simulation
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-355814DOI: 10.1021/acsami.4c13137ISI: 001335788000001PubMedID: 39382266Scopus ID: 2-s2.0-85206460576OAI: oai:DiVA.org:kth-355814DiVA, id: diva2:1910173
2024-11-042024-11-042024-11-04Bibliographically approved