https://doi.org/10.1140/epjd/s10053-021-00120-9
Regular Article - Molecular Physics and Chemical Physics
NO adsorption on the (111) surface of Al-based intermetallic L1
-Al
Sc
1
College of Engineering, Yantai Nanshan University, 265713, Yantai, China
2
College of Mathematic and Physics, Lanzhou Jiaotong University, 730070, Lanzhou, China
3
Materials School, Central South University, 410083, Changsha, China
e
yjg0323@126.com
f
dengfeng@csu.edu.cn
Received:
30
May
2020
Accepted:
4
March
2021
Published online:
19
March
2021
Al-based intermetallic L1
-Al
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 AlSc (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.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2021
