Adsorption and gas sensing properties of Cr and Mo modified TaS2 for CF3SO2F decomposition products DOI

Chengjiang Wang,

Feiyang Xie,

Xiangjia Liu

и другие.

Computational and Theoretical Chemistry, Год журнала: 2024, Номер 1240, С. 114838 - 114838

Опубликована: Авг. 26, 2024

Язык: Английский

Highly Sensitive and Selective Defect WS2 Chemical Sensor for Detecting HCHO Toxic Gases DOI Creative Commons
Zhen Cui, Hanxiao Wang, Kunqi Yang

и другие.

Sensors, Год журнала: 2024, Номер 24(3), С. 762 - 762

Опубликована: Янв. 24, 2024

The gas sensitivity of the W defect in WS2 (VW/WS2) to five toxic gases—HCHO, CH4, CH3HO, CH3OH, and CH3CH3—has been examined this article. These gases were adsorbed on VW/WS2 surface, band, density state (DOS), charge difference (CDD), work function (W), current–voltage (I–V) characteristic, adsorption systems determined. Interestingly, for HCHO-VW/WS2, energy level contribution HCHO is closer Fermi level, transfer (B) largest (0.104 e), increase more obvious than other systems, slope I–V characteristic changes obviously, calculated highest. To sum up, sensitive HCHO. In conclusion, has a great deal promise producing chemical sensors due its high selectivity HCHO, which can aid precise efficient detection gases.

Язык: Английский

Процитировано

45
Density Functional Theory Investigation of Pristine and Ni-Doped CeO2 (110) for C2H4 Detection Based on Optimized Work Functions DOI

Detao Lu,

Long Huang, Jiaqi Zhang

и другие.

ACS Applied Nano Materials, Год журнала: 2024, Номер 7(4), С. 4239 - 4251

Опубликована: Фев. 5, 2024

With the rapid development of global industrialization, industrial production leads to emission large quantities toxic gases and long-term exposure these air poses a serious threat human health ecological environment. Therefore, online monitoring is worthy task. In this work, structures pristine cerium oxide (CeO2) nickel-doped (Ni-CeO2) surfaces are established based on first-principles, 12 adsorption NH3, CH4, SO2, H2S, CO, C2H4 gas molecules CeO2 Ni-CeO2 constructed by geometrical optimization. We investigate performance gas-sensing mechanism each system from various aspects, such as energy, band gap, electron density, density states, frontier molecular orbital theory, conductivity, sensitivity, recovery time, work function. The results showed that significantly improved properties (−1.784 eV), H2S (−1.036 SO2 (−1.731 NH3 (−1.045 eV). Ni-CeO2/C2H4 exhibits high response (116.414), function (4.45 fast (74.24 s) well strong resistivity changes. Hence, theoretical simulation experiments in paper provide guidance for highly sensitive, type sensor detection harmful atmosphere.

Язык: Английский

Процитировано

27
GeC monolayer: A promising 2D material for reusable SO2 and NO2 gas sensor with high sensitivity DOI
Jiacheng Li, Ziwei Li, Jing Li

и другие.

Materials Today Communications, Год журнала: 2024, Номер 40, С. 110085 - 110085

Опубликована: Авг. 1, 2024

Язык: Английский

Процитировано

7
Theoretical investigation of Ag and Au modified CSiN monolayer as a potential gas sensor for air decomposition components detection DOI
Minjia Yang, Huihui Xiong, Yingying Ma

и другие.

Journal of Molecular Liquids, Год журнала: 2024, Номер 410, С. 125648 - 125648

Опубликована: Июль 28, 2024

Язык: Английский

Процитировано

6
Ti3C2Tx (T = F, O, OH) as a sensor for dissolved gas in transformer oil: A theoretical study DOI
Fuping Zeng, Liying Zhang, Yanfeng Xiao

и другие.

Computational and Theoretical Chemistry, Год журнала: 2024, Номер 1238, С. 114712 - 114712

Опубликована: Июнь 16, 2024

Язык: Английский

Процитировано

4
DFT Study of Pd-doped ZrCl2: A Promising Solution for Dissolved Gas Molecules Analysis in Transformer Oil DOI
Yashasvi Naik, Disha Mehta,

H. R. Mahida

и другие.

Physical Chemistry Chemical Physics, Год журнала: 2025, Номер unknown

Опубликована: Янв. 1, 2025

Enhanced gas adsorption on Pd-doped ZrCl 2 monolayer for transformer fault detection using density functional theory.

Язык: Английский

Процитировано

0
DFT-based comparative study of Li-decorated organic (C24), inorganic (B12N12), and hybrid nanocages for Cl2, COCl2, H2S, and NH3 sensing DOI

Unnati Jethawa,

Mohsen Doust Mohammadi, Ajay Chaudhari

и другие.

Materials Today Chemistry, Год журнала: 2025, Номер 45, С. 102613 - 102613

Опубликована: Март 3, 2025

Язык: Английский

Процитировано

0
Theoretical study of single-layer V3C2Tx MXene for sensing trace SF6 decomposition characteristic components DOI
Liying Zhang, Yanfeng Xiao,

Yun Tan

и другие.

Chemical Physics Letters, Год журнала: 2025, Номер unknown, С. 142050 - 142050

Опубликована: Март 1, 2025

Язык: Английский

Процитировано

0
Surface functionalization of the all-triazine C3N3 framework for efficient As5+ adsorption: Experimental, density functional theory, and molecular dynamics DOI
Mohammad Khajavian, Suzylawati Ismail,

Mina Afshari

и другие.

Separation and Purification Technology, Год журнала: 2025, Номер unknown, С. 133611 - 133611

Опубликована: Май 1, 2025

Язык: Английский

Процитировано

0
Adsorption and sensing performances of greenhouse gases (CO2，CH4，SF6, N2O) on Ni modified GeSe surface DOI

Tianhong Xia,

Zhenhao Wang, Mingxiang Wang

и другие.

Materials Today Communications, Год журнала: 2024, Номер 40, С. 110033 - 110033

Опубликована: Авг. 1, 2024

Язык: Английский

Процитировано

3