https://doi.org/10.1140/epjp/s13360-024-05799-4
Regular Article
Investigating the potential of X-doped (X = Mg, Rh, N, P, S) monolayer MoSe2 as effective adsorbents for I2 and CH3I in nuclear energy applications
1 School of Physics and Astronomy, China West Normal University, 637002, Nanchong, China
2 School of Mathematics and Physics, Southwest University of Science and Technology, 621010, Mianyang, China
3 School of Aviation Engineering and Flight Technology, Changzhou Institute of Technology, 213032, Changzhou, China
e
songttphy@cwnu.edu.cn
f
baijh@czust.edu.cn
Received:
30
September
2024
Accepted:
4
November
2024
Published online: 21 November 2024
This study meticulously delved into the electronic and structural properties of monolayer MoSe2, as well as the adsorption capacity of I2 and CH3I, using first-principles and the density functional theory. Five promising dopants (Mg, Rh, N, P, and S) were employed to enhance the adsorption characteristics of MoSe2. The study examined in detail the improved interaction mechanism of MoSe2 with I2 and CH3I after the doped process. The results of the study revealed that the MoSe2 monolayer exhibited chemisorption for I2 and a weak physical adsorption capacity for the CH3I molecules. The adsorption energy of the I2 molecule improved substantially within the five doped MoSe2 systems. The P- and Mg-doped systems achieved dissociation of I2 molecules, with the I-I bond lengths increasing from their initial value of 2.682 Å to 3.276 Å and 3.248 Å, respectively. The maximum absolute adsorption value of the P-MoSe2-I2 system was found to be 2.004 eV, which was much higher compared to the 0.652 eV that was obtained for the pure system. The C-I bond lengths of the CH3I molecules for the Mg- and Rh-doped systems increased from the initial value of 2.150 Å to 4.382 Å and 3.269 Å, respectively. As a result, these molecules were dissociated into their constituent methyl and iodine atoms. The adsorption energy of the Mg-MoSe2-CH3I system reached a maximum absolute value of 2.454 eV, which was 2.108 eV higher in comparison with that of the pure system. The Bader charge analysis showed that the charge transfer of I2 and CH3I adsorbed by the Mg-doped system had the highest value, equal to 1.057 and 1.390 e, respectively. The density of states results after the adsorption of I2 and CH3I by P- and Mg-doped systems revealed significant hybridization of the P 3p orbitals with the I 5p orbitals and of the Mg 3 s orbitals with the I 5p and the C 2p orbitals. Also, chemisorption of I2 and CH3I was achieved. The findings confirmed that modified MoSe2 has enormous potential as an adsorbent material for removing I2 and CH3I in nuclear energy applications.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjp/s13360-024-05799-4.
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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.
