Theoretical study on W-Co3O4(111) surface: Acetone adsorption and sensing mechanism
文献类型：期刊论文
| 作者 | Liu, Dongliang; Pervaiz, Erum; Adimi, Samira; Thomas, Tiju; Qu, Fengdong; Huang, Chaozhu; Wang, Rui; Jiang, Heng; Yang, Minghui |
| 刊名 | APPLIED SURFACE SCIENCE
 |
| 出版日期 | 2021 |
| 卷号 | 566 |
| 关键词 | VOLATILE ORGANIC-COMPOUNDS GAS SENSOR BREATH-ACETONE LUNG-CANCER CO3O4 ARRAYS DFT NO2 NANOSTRUCTURES NANOPARTICLES |
| 英文摘要 | Volatile organic compounds are highly toxic, and need advanced sensing technology for detection. The morphology, composition and surface characteristics are critical parameters to enhance the gas sensing of metal oxide-based sensors. However, the experimental results only reflect macroscopic phenomena, but cannot explain the sensing mechanism in depth. In this study, the acetone sensing performance of pristine and W modified Co3O4 (111) surface have been studied using DFT methods. Various adsorption sites have been investigated on top of the clean and O adsorped W-Co3O4 (111) surfaces. Our results show the decorated W atom in direct vicinity of pre-adsorbed oxygen is the best site for acetone adsorption. The modification of W atom makes energy band-gap narrower, alters the electronic properties, and enhances the number of transferred electrons. Our study provides a theoretical basis for finding better modified p-type semiconductor sensors toward acetone. |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/21315]  |
| 专题 | 2021专题_期刊论文 |
| 作者单位 | 1.Wang, R 2.Jiang, H (corresponding author), Liaoning Shihua Univ, Coll Chem, Sch Petrochem Engn, Fushun 113001, Peoples R China. 3.Adimi, S 4.Yang, MH (corresponding author), Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Ningbo 315201, Peoples R China. |
| 推荐引用方式 GB/T 7714 | Liu, Dongliang,Pervaiz, Erum,Adimi, Samira,et al. Theoretical study on W-Co3O4(111) surface: Acetone adsorption and sensing mechanism[J]. APPLIED SURFACE SCIENCE,2021,566. |
| APA | Liu, Dongliang.,Pervaiz, Erum.,Adimi, Samira.,Thomas, Tiju.,Qu, Fengdong.,...&Yang, Minghui.(2021).Theoretical study on W-Co3O4(111) surface: Acetone adsorption and sensing mechanism.APPLIED SURFACE SCIENCE,566. |
| MLA | Liu, Dongliang,et al."Theoretical study on W-Co3O4(111) surface: Acetone adsorption and sensing mechanism".APPLIED SURFACE SCIENCE 566(2021). |
入库方式： OAI收割
来源：宁波材料技术与工程研究所
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