二维AlC纳米片吸附有毒气体的第一性原理研究

李晓怡; 梅甜甜; 王畅; 吴建宝

二维AlC纳米片吸附有毒气体的第一性原理研究

上海工程技术大学数理与统计学院，上海 201620

详细信息

作者简介:
李晓怡(1996−)，女，在读硕士，研究方向为低维类碳纳米材料. E-mail：M130118114@sues.edu.cn

通讯作者:
吴建宝(1975−)，男，副教授，博士，研究方向为分子筛、锂硫电池. E-mail：wujianbao@sues.edu.cn

中图分类号: O48
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出版历程
- 收稿日期: 2021-03-06
- 刊出日期: 2021-06-30

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

摘要

摘要: 基于密度泛函理论研究有毒气体（SO₂、NO₂、NO、CO、H₂S、NH₃和HCN）在二维碳化铝（AlC）纳米片上的吸附性能，并进一步计算各种吸附体系的电子性质以及功函数. 计算结果表明：吸附气体后AlC单层并未改变其金属性，吸附能的变化区间为[−3.11，−0.09] eV，除CO和HCN外，其他气体均可以通过化学吸附被稳定地吸附在AlC单层上；电荷分析表明，被吸附后，NO₂、NO和SO₂分别从AlC单层上得到0.473|e|，0.317|e|和0.249|e|；电荷密度差分图也进一步说明AlC单层与NO₂、NO和SO₂这3种有毒气体间存在较强的相互作用，并且SO₂、NO₂和NO在吸附后，体系的功函数明显增加. 基于AlC单层吸附有毒气体后能量、电子性质和功函数的响应，AlC单层有望成为SO₂、NO₂和NO等有毒气体的检测材料或传感材料.
- AlC单层 /
- 有毒气体 /
- 传感器 /
- 功函数 /
- 第一性原理计算
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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图 1 AlC单层结构及电子性质

Figure 1. Monolayer structure and electronic properties of AlC

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图 2 AlC上吸附的不同气体分子的优化结构

Figure 2. Optimized configurations of different gas molecules adsorbed on AlC

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图 3 AlC上吸附不同气体分子的总态密度图

Figure 3. TDOS of different gas molecules adsorbed on AlC

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图 4 AlC上吸附不同气体分子的分波态密度曲线

Figure 4. PDOS of different gas molecules adsorbed on AlC

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图 5 AlC上吸附的不同气体分子的电荷密度差分图

Figure 5. Charge density difference of different gas molecules adsorbed on AlC

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图 6 AlC上吸附的不同气体分子的功函数

Figure 6. Work functions of different gas molecules adsorbed on AlC

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表 1 吸附有毒气体的能带结构参数、吸附能、转移电子数、费米能量和功函数

Table 1. Band structure parameters, adsorption energy, number of transferred electrons, Fermi energy and work function for adsorbing toxic gases

体系	导电性	距离/Å	吸附能E_ad/eV	转移电子数Q /e⁻	费米能量E_F/eV	功函数Φ/eV	功函数偏差ΔΦ
AlC					− 4.96	4.76	0
NO₂	Metallic	1.413	− 3.11	− 0.473	− 5.25	5.17	0.41
NO	Metallic	1.344	− 2.92	− 0.317	− 5.11	5.03	0.27
SO₂	Metallic	1.753	− 2.81	− 0.249	− 5.09	5.00	0.24
CO	Metallic	3.431	− 0.13	− 0.003	− 4.96	4.79	0.03
H₂S	Metallic	2.607	− 0.50	0.085	− 4.64	4.46	− 0.30
NH₃	Metallic	2.128	− 0.99	0.117	− 4.46	4.25	− 0.51
HCN	Metallic	3.489	− 0.09	0.004	− 4.92	4.76	0

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