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- Title
NO adsorption on the (111) surface of Al-based intermetallic L12-Al3Sc.
- Authors
Xu, Yu-Guo; Han, Zhao-Jun; Sun, Jing-Bo; Zhao, Jie; Yao, Jian-Gang; Yin, Deng-Feng
- Abstract
Al-based intermetallic L1 2 -Al 3 Sc exhibits a good performance in adsorbing NO molecule, and the maximum of adsorption energy reaches nearly 3 eV which corresponds to the significant elongation of N–O distance (more than 20%). The predicted results shows that at the 0.25 coverage, the energetically favorable adsorption configurations for the Al 3 Sc (1 1 1) surface are the bridge and certain hollow sites. Also, the adsorbed NO in bridge sites tend to move to the position that is near the surface Sc atom during geometry optimization. The outstanding elongation of NO bond length contributes to change the molecular orbit.
- Subjects
ADSORPTION (Chemistry); CHEMICAL bond lengths; PROGRAMMED cell death 1 receptors
- Publication
European Physical Journal D (EPJ D), 2021, Vol 75, Issue 3, pN.PAG
- ISSN
1434-6060
- Publication type
Article
- DOI
10.1140/epjd/s10053-021-00120-9