journal article·2024-10-23

Insights of the Multimode Orientation-Dependent Initial Oxidation of Aluminum by First-Principles Theory Calculations

Min Liu, Zhaogui Lai, Yanwen Lin, Gen Li, Jibin Pu, Jinshan Pan, Ying Jin

ACS Applied Materials & Interfaces· Volume 16· Issue 42
Publisher page

Abstract

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 α-Al 2 O 3 and γ-Al 2 O 3, respectively.
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Research context

OpenAlex topics: Catalytic Processes in Materials Science · Nuclear Materials and Properties · Catalysis and Oxidation Reactions

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Affiliations

New Materials Institute, University of Nottingham Ningbo China, Ningbo 315100, People’s Republic of China

Key Laboratory of Marine Materials and Related Technologies, Key Laboratory of Marine Materials and Protective Technologies of Zhejiang Province, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, People’s Republic of China

Shandong Laboratory of Yantai Advanced Materials and Green Manufacturing, Yantai 264000, People’s Republic of China

Department of Physics, Research Institute and Fujian Provincial Key Laboratory for Soft Functional Materials Research, Xiamen University, Xiamen 361005, People’s Republic of China

Sinopec Ningbo New Materials Research Institute Co., Ltd., Ningbo 315000, People’s Republic of China

Division of Surface and Corrosion Science, Department of Chemistry, KTH Royal Institute of Technology, Stockholm SE-10044, Sweden

National Center for Materials Service Safety, University of Science and Technology Beijing, Beijing 102206, People’s Republic of China

Funding

Vetenskapsr?det · Science and Technology Department of Zhejiang Province · National Science Fund for Distinguished Young Scholars · National Natural Science Foundation of China · Natural Science Foundation of Zhejiang Province

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