First-principles study on adsorption of toxic gases by two-dimensional AlC nanosheets

LI Xiaoyi; MEI Tiantian; WANG Chang; WU Jianbao

Volume 35 Issue 2

Jun. 2021

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LI Xiaoyi, MEI Tiantian, WANG Chang, WU Jianbao. First-principles study on adsorption of toxic gases by two-dimensional AlC nanosheets[J]. Journal of Shanghai University of Engineering Science, 2021, 35(2): 129-136.

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LI Xiaoyi, MEI Tiantian, WANG Chang, WU Jianbao. First-principles study on adsorption of toxic gases by two-dimensional AlC nanosheets[J]. Journal of Shanghai University of Engineering Science, 2021, 35(2): 129-136.

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First-principles study on adsorption of toxic gases by two-dimensional AlC nanosheets

School of Mathematics, Physics and Statistics, Shanghai University of Engineering Science, Shanghai 201620, China

Received Date: 2021-03-06
Publish Date: 2021-06-30

Abstract

Abstract

Based on density functional theory, the adsorption performances of toxic gases (SO₂, NO_2,NO, CO, H₂S, NH₃, HCN) on two-dimensional AlC nanosheets were studied, and the electronic properties and work functions of various adsorption systems were further calculated. The calculated results show that the metallic properties of the AlC monolayer does not change after gas adsorption , and the variation range of adsorption energy was [−3.11, −0.09] eV. All gases except CO and HCN can be stably adsorbed on the AlC monolayer by chemical adsorption. Charge analysis shows that after adsorption, NO₂, NO and SO₂ can obtain 0.473|e|, 0.317|e| and 0.249|e| from the AlC monolayer, respectively. The charge density difference diagram also shows that there are strong interaction of electrons from the AlC monolayer with the three toxic gases of NO₂, NO and SO₂, and the work function of the system increase significantly after NO₂, NO and SO₂areadsorbed. Based on the energy, electronic properties and work function response of the AlC monolayer after adsorbing toxic gases, the AlC monolayer will be expected to become a detection material or sensing material for toxic gases such as SO₂, NO₂, and NO.
- AlC monolayer,
- toxic gases,
- sensor,
- work function,
- first-principles calculation

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References(20)

References

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