Molecular modeling of Si60 fullerene and Nb-doped Si60 fullerene nanomaterials for SO2, NO2 and CO2 gas sensing DOI
Ernest C. Agwamba, Maxwell-Borjor Achuk Eba, Ibtehaj F. Alshdoukhi

и другие.

Materials Science and Engineering B, Год журнала: 2023, Номер 299, С. 117022 - 117022

Опубликована: Ноя. 28, 2023

Язык: Английский

Two-dimensional phthalocyanine frameworks: Topological descriptors, predictive models for physical properties and comparative analysis of entropies with different computational methods DOI

J. Singh Junias,

Joseph Clement,

M. P. Rahul

и другие.

Computational Materials Science, Год журнала: 2024, Номер 235, С. 112844 - 112844

Опубликована: Фев. 1, 2024

Язык: Английский

Процитировано

19
Adsorption and sensing mechanism of B-doped MoSi2N4 monolayer towards hazardous gases: A DFT investigation DOI

Jianhong Dong,

Rui Huang, Dejian Hou

и другие.

Surfaces and Interfaces, Год журнала: 2023, Номер 40, С. 103093 - 103093

Опубликована: Июнь 18, 2023

Язык: Английский

Процитировано

24
The adsorption of CO and NO on (8,0) SWCNT decorated with transition metals: A DFT study as a possible gas sensor DOI

Mauro Patrignani,

Julián Juan,

O. Nagel

и другие.

Powder Technology, Год журнала: 2024, Номер 438, С. 119691 - 119691

Опубликована: Март 24, 2024

Язык: Английский

Процитировано

18
Theoretical investigation of FeMnPc, Fe2Pc, Mn2Pc monolayers as a potential gas sensors for nitrogenous toxic gases DOI
Yingying Ma, Huihui Xiong, Lei Gan

и другие.

Surfaces and Interfaces, Год журнала: 2024, Номер 45, С. 103910 - 103910

Опубликована: Янв. 20, 2024

Язык: Английский

Процитировано

13
Insights into Selective Mechanism of NiO-TiO2 Heterojunction to H2 and CO DOI
Shuai Nie, Jing Li, Lin Tao

и другие.

ACS Sensors, Год журнала: 2023, Номер 8(11), С. 4121 - 4131

Опубликована: Окт. 24, 2023

The construction of p-n heterojunctions has become a widely adopted strategy for achieving the selective detection reducing gases, including H2 and CO. Nevertheless, elucidation gas selectivity mechanism at nanoscale remains elusive. First-principle calculations provide an attractive avenue comprehending influence coordination structures on gas-sensitive selectivity, thereby unveiling structure-activity relationship heterojunction sites. In this study, we investigate adsorption behavior CO NiO-TiO2 using density functional theory. results d-band center analysis confirm that with adsorbed oxygen significantly enhances stability gases. Intriguingly, our reveal higher affinity surface compared to CO, corresponding lower energy. Density states (DOS) indicate heterojunction, preadsorbed oxygen, exhibits ultrahigh n-type response H2, effectively eliminating cross-sensitivity observed as confirmed by characterization research. sensing heterojunction's without interference from can be visually explained electron transfer potential barrier changes, paving way future developments in novel, materials.

Язык: Английский

Процитировано

22
Density function theory investigation of bimetallic phthalocyanine as a potential sensor and scavenger for nitrogen-containing toxic gases DOI
Yingying Ma,

Gengfeng Deng,

Huihui Xiong

и другие.

Journal of environmental chemical engineering, Год журнала: 2024, Номер 12(5), С. 113687 - 113687

Опубликована: Июль 28, 2024

Язык: Английский

Процитировано

7
Bimetallic Phthalocyanine Monolayers as Promising Materials for Toxic H2S, SO2, and SOF2 Gas Detection: Insights from DFT Calculations DOI

Rou Xue,

Yanan Guo, Hongxing He

и другие.

Langmuir, Год журнала: 2025, Номер unknown

Опубликована: Фев. 6, 2025

The development of a high-performance gas sensor for the rapid and efficient detection harmful SF6 decomposition gases (H2S, SO2, SOF2) is crucial equipment environmental monitoring safeguarding human health. In this work, first-principles calculations were conducted to assess adsorption performance sensing characteristics these on two-dimensional metal-dimer-modified phthalocyanine (Mn2Pc, Tc2Pc, MnTcPc) surfaces. results demonstrate that Mn2Pc, MnTcPc monolayers possess enhanced structural stability. monolayer materials show strong capabilities (|Eads| > 0.90 eV) significant electron transfer (|Qt| 0.017 e) interact favorably with aforementioned toxic gases, indicating their superior capacities SOF2, H2S. microscopic interaction mechanisms between SF6-decomposed molecules nanosheets are elucidated through analyses density distribution, differential charge states. Furthermore, upon absorption H2S, work function band gap energy undergo changes, magnetic moments also exhibit substantial alterations, suggesting high sensitivity SOF2. Considering balance strength, sensitivity, recovery time, single-layer films deemed be gas-sensing potential, suitable sustainable sensors targeting SOF2 effective capabilities.

Язык: Английский

Процитировано

1
Noble metal decorated Ti3C2Tx MXene for room temperature SO₂ detection DOI Creative Commons

M. Shilpa,

K S Ashadevi,

Shivakumar Jagadish Shetty

и другие.

Sensors and Actuators A Physical, Год журнала: 2025, Номер unknown, С. 116492 - 116492

Опубликована: Март 1, 2025

Язык: Английский

Процитировано

1
Pd and Pd-B modified g-CN monolayer as innovative sensor and scavenger for CO, NO2, C2H2 and C2H4: A DFT study DOI

Jianhong Dong,

Yanqing Guo, Dejian Hou

и другие.

Chemical Physics Letters, Год журнала: 2024, Номер 846, С. 141333 - 141333

Опубликована: Май 13, 2024

Язык: Английский

Процитировано

6
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