https://doi.org/10.1140/epjp/s13360-024-05503-6
Regular Article
Theoretical study on equilibrium, thermodynamic, and density functional models for doped and amination@TiO2 removal of cadmium (II) ion from wastewater
1
Department of Chemistry, Anshan Normal University, 114007, Anshan, People’s Republic of China
2
Liaoning Key Laboratory of Development and Utilization for Natural Products Active Molecules, Anshan Normal University, 114007, Anshan, People’s Republic of China
3
College of Agricultural Engineering, Nanyang Normal University, Henan Key Laboratory of Ecological Security for Water Source Region of Mid-Line of South-to-North Diversion Project of Henan Province, Collaborative Innovation Center of Water Security for Water Source Region of Mid-Line of South-to-North Diversion Project of Henan Province, 473061, Nanyang, Henan, People’s Republic of China
4
School of Materials Science and Chemical Engineering, Xi’an Technological University, 710021, Xi’an, Shanxi, People’s Republic of China
a
liuhongxia_101@163.com
b
HongboZhang08@163.com
c
ful@nynu.edu.cn
d
hecz2019@xatu.edu.cn
Received:
3
June
2024
Accepted:
25
July
2024
Published online:
5
August
2024
The adsorption behavior of cadmium ion (Cd (II)) on the surface of nonmetallic, metal-doped, and amino adsorbed (TiO2)3 clusters was studied by first principles of density functional theory. It has been found that only physical adsorption exists between Cd ions and (TiO2)3 clusters, while metal doping and amino adsorption can improve the adsorption performance between Cd ions and (TiO2)3 clusters, resulting in stable chemisorption between Cd ions and doped (TiO2)3 clusters (A-3 ~ A-6). Among the three adsorption systems of nonmetal, metal-doped and amino adsorption, the adsorption energy calculation showed that metal-doped (TiO2)3 clusters had the best adsorption effect on Cd ions. Charge transfer analysis showed that Cd ions transferred a large amount of charge to metal-doped (TiO2)3 clusters, confirming that stable chemisorbed was formed between Cd ions and metal-doped (TiO2)3 clusters. After Cd ion adsorbed on the surface of metal-doped (TiO2)3 clusters, the state density of ds orbital of Cd ion overlaps effectively with that of d orbital of metal atom. Frontier orbital analysis also proved that the energy gap of metal-doped (TiO2)3 clusters decreased significantly and the conductivity increased after the adsorption of Cd ion. Therefore, metal-doped (TiO2)3 clusters can be used as sensing materials to detect Cd ions.
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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.
