Abstract
Here, density functional theory(DFT) calculations were carried out to investigate the effect of applied electric field on the adsorption of sulfate ions in water by doped functional aluminum nitride nanotubes. The stable structure of the adsorption system, the adsorption energy of SO42− on the adsorbent, and the electronic and thermodynamic properties of the adsorption system under applied electric field were calculated and analyzed. The results show that the adsorption energy of boron doped aluminum nitride nanotubes (AlNNT-B) on SO42− can be greatly improved under the action of electric field (EF). The electric field promotes the electron transfer of SO42− to AlNNT-B, and gradually increases the Mayer bond levels of B-N25 and B-N27, indicating that the binding of B atoms to N atoms is enhanced. In addition, the thermodynamic analysis shows that the adsorption of SO42− on the surface of AlNNT-B is a spontaneous heat release process, and the trend of spontaneous heat release can be enhanced by EF. Our research results not only propose a novel method for removing sulfate ions from water, but also have significant implications for other applications of nanomaterials (such as delivery system of anticancer drugs).
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