Poisonous vapor adsorption on pure and modified aluminum nitride nanosheet for environmental safety: A DFT exploration

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Abstract

Through Density Functional Theory (DFT), we have unveiled the atomic structures, adsorption characteristics and electronic structures of the poisonous and explosive vapor, m-dinitrobenzene (m-DNB), on pure, defective and various doped AlN nanosheets from a physical perspective. It is found that the adsorption energy, band gap change and sensitivity to the vapor are significantly increased through atomic-scale modification of the nanosheet. The AlN monolayer with Al-N divacancy has the largest adsorption energy and has potential to be utilized as adsorption or filtration materials for m-DNB vapor. The Si-doped AlN nanosheet possesses a much larger band gap change (−0.691 eV) than the pure nanosheet (−0.092 eV) after adsorption and has a moderate adsorption energy, which could be candidate material for explosive vapor sensing. This theoretical work is proposed to provide guidance and clue for experimentalists to develop more effective two-dimensional materials for environmental safety and sustainability.

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Zhang, H., Du, W., Zhao, T., Ahuja, R., & Qian, Z. (2020). Poisonous vapor adsorption on pure and modified aluminum nitride nanosheet for environmental safety: A DFT exploration. Sustainability (Switzerland), 12(23), 1–12. https://doi.org/10.3390/su122310097

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