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چکیده
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This research investigates the adsorption behavior of aniline and phenol on pristine and Cu-doped phosphorene surfaces using density functional theory calculations. The calculation of adsorption energy, energy gap, total electron density plot, the density of states spectrum, and charge transfer analysis is performed. The results show that the adsorption energy of aniline and phenol on pristine phosphorene surfaces are 0.630 and 0.602 eV, respectively which are not typical for the chemisorption process. While the adsorption energy of aniline and phenol on the Cu-doped phosphorene surface are 1.27 and 1.14 eV, respectively which could be in the chemisorption process range. The other calculated parameters such as a change in the energy gap and charge transfer also support the shift in adsorption energy via replacing a P atom with a Cu atom. The L¨owdin charge analysis shows that pristine and Cu-doped phosphorene nanosheets acted as an electron acceptor toward aniline and phenol. Based on the results of this work, it can be suggested that using a Cu-doped phosphorene nanosheet could be an effective strategy to increase the adsorption energy and remove volatile organic compounds such as aniline and phenol.
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