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材料导报  2025, Vol. 39 Issue (22): 24100250-7    https://doi.org/10.11896/cldb.24100250
  无机非金属及其复合材料 |
铂和钯修饰硫化锡吸附甲醛的电子及气敏特性研究
莫秋燕1, 吴家隐2,*, 荆涛3
1 凯里学院微纳与智能制造教育部工程研究中心,贵州 凯里 556011
2 广东开放大学(广东理工职业学院)工程技术学院,广州 510091
3 凯里学院理学院,贵州 凯里 556011
Study on the Electronic and Gas Sensing Properties of Pt and Pd Modified Tin Sulfide Adsorption of Formaldehyde
MO Qiuyan1, WU Jiayin2,*, JING Tao3
1 Engineering Research Center for Micro Nano and Intelligent Manufacturing, Ministry of Education, Kaili University, Kaili 556011, Guizhou, China
2 Department of Engineering Technology, Guangdong Polytechnic Institute, Guangdong Open University, Guangzhou 510091, China
3 School of Science, Kaili University, Kaili 556011, Guizhou, China
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摘要 利用密度泛函理论(DFT)计算研究了甲醛(CH2O)在本征SnS、Pt修饰SnS和Pd修饰SnS单层上的吸附行为,重点研究了吸附前后的几何结构、吸附能、能带结构、态密度、差分电荷密度、恢复时间以及灵敏度。研究结果表明:在本征SnS单层上,CH2O分子与SnS单层之间的吸附能较小,吸附距离较长,导致本征SnS单层对CH2O不敏感。Pt修饰SnS单层吸附CH2O后,产生了新的能级,与SnS单层之间形成了较强的相互作用,这种相互作用提高了SnS单层吸附CH2O的灵敏度,最高可达到75.7%。与Pt类似,Pd修饰SnS吸附CH2O后同样产生了新的能级,且具有更大的吸附能和电荷转移,从而实现高达98.4%的灵敏度,比本征SnS单层高57.4倍。此外,适度的吸附能(-0.621 eV)确保了Pd修饰SnS单层在室温下具有良好的可逆性和合适的恢复时间(3.18 ms)。因此,SnS单层作为一种绿色环保的材料,展现了其在气体污染检测技术中的巨大潜力。
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莫秋燕
吴家隐
荆涛
关键词:  硫化锡单层  修饰  第一性原理  甲醛  气体传感器    
Abstract: In this work, we employ density functional theory calculations to investigate the adsorption behavior of CH2O on intrinsic SnS monolayers as well as SnS monolayers modified with Pt and Pd. We focus on changes in geometric structure, adsorption energy, band structure, density of states, charge density difference, recovery time, and sensitivity before and after adsorption. Our findings reveal that on the intrinsic SnS monolayer, the adsorption energy between CH2O molecules and the SnS monolayer is small, and the adsorption distance is long, resulting in insensitivity of the intrinsic SnS monolayer to CH2O. After Pt modified SnS monolayer adsorbs CH2O, new energy levels are generated, forming strong interactions with SnS monolayer. This interaction improves the sensitivity of SnS monolayer adsorbs CH2O, reaching up to 75.7%. Similar to Pt, Pd modified SnS adsorbs CH2O and generates new energy levels with greater adsorption energy and charge transfer, achieving a sensitivity of up to 98.4%, which is 57.4 times higher than the intrinsic SnS monolayer. Additionally, the moderate adsorption energy(-0.621 eV) ensures excellent reversibility and a suitable recovery time (3.18 ms) for Pd-modified SnS monolayers at room temperature. Thus, SnS monolayers, as environmentally friendly materials, exhibit immense potential in gas pollution detection technology.
Key words:  SnS monolayer    modify    first-principles    formaldehyde    gas sensor
出版日期:  2025-11-25      发布日期:  2025-11-14
ZTFLH:  TB34  
  O647.3  
基金资助: 凯里学院微纳与智能制造教育部工程研究中心重点研究方向项目(2024WZG09);黔东南州科技支撑计划项目(黔东南科合支撑〔2024〕0020号)
通讯作者:  *吴家隐,博士,广东开放大学(广东理工职业学院)工程技术学院副研究员。主要从事物联网、传感器等方面的研究。jiayinwu@foxmail.com   
作者简介:  莫秋燕,硕士,目前主要从事二维材料修饰改性及气敏特性方面的研究。
引用本文:    
莫秋燕, 吴家隐, 荆涛. 铂和钯修饰硫化锡吸附甲醛的电子及气敏特性研究[J]. 材料导报, 2025, 39(22): 24100250-7.
MO Qiuyan, WU Jiayin, JING Tao. Study on the Electronic and Gas Sensing Properties of Pt and Pd Modified Tin Sulfide Adsorption of Formaldehyde. Materials Reports, 2025, 39(22): 24100250-7.
链接本文:  
https://www.mater-rep.com/CN/10.11896/cldb.24100250  或          https://www.mater-rep.com/CN/Y2025/V39/I22/24100250
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