https://doi.org/10.1140/epjp/s13360-024-05526-z
Regular Article
DFT study of defective h-BAs: effective adsorption for radioactive gaseous iodine
1
School of Physics and Astronomy, China West Normal University, 637002, Nanchong, People’s Republic of China
2
School of Mathematics and Physics, Southwest University of Science and Technology, 621010, Mianyang, People’s Republic of China
3
Research Center for New Energy Materials, China West Normal University, 637002, Nanchong, People’s Republic of China
4
School of Physical Science and Technology, Southwest Jiaotong University, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, 610031, Chengdu, People’s Republic of China
5
School of Aviation and Mechanical Engineering, Changzhou Institute of Technology, 213032, Changzhou, People’s Republic of China
g
songttphy@cwnu.edu.cn
h
phybai@live.com
Received:
24
April
2024
Accepted:
31
July
2024
Published online:
23
August
2024
The adsorption behavior of iodine molecules on hexagonal boron arsenide (h-BAs), both pristine and defective, has been systematically investigated using first-principles. The maximum adsorption energy of I2 on pristine h-BAs is − 0.700 eV. However, in the presence of defects (vac-B and vac-As), the adsorption energy can be up to − 5.007 eV. Forming I-As and I-B covalent bond with lengths of 2.764 and 2.188 Å, respectively. The substrate loses electrons of 0.215 e. I2 dissociates upon adsorption on vac-As, where I-I distances up to 3.800 Å and breaking. PDOS shows strong hybridization of B 2p and As 4p orbitals with I 5p orbital at − 3.1 to − 1.9 eV. These findings demonstrate that iodine can effectively adsorb on h-BAs in the presence of defects. This research is significant for the development of promising iodine molecular adsorbents.
Jie Zhou and Na Wang have contributed equally to this work.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
