A DFT study of the adsorption behavior and sensing properties of CO gas on monolayer MoSe2 in CO2-rich environment DOI

V P Vinturaj,

Ashish Kumar Yadav, Rohit Singh

и другие.

Journal of Molecular Modeling, Год журнала: 2024, Номер 30(8)

Опубликована: Июль 5, 2024

Язык: Английский

Adsorption and sensing properties of dissolved gases in transformer oil using Cun and Pdn (n=1-3) cluster doped WSe2 monolayers DOI
Tianyan Jiang,

Chenmeng Liu,

Chen Wang

и другие.

Sensors and Actuators A Physical, Год журнала: 2024, Номер 377, С. 115742 - 115742

Опубликована: Июль 24, 2024

Язык: Английский

Процитировано

7
Enhancing surface activity in MoTe2 monolayers through p-block doping: A comprehensive DFT investigation DOI Creative Commons
Dominik M. Florjan, Maciej J. Szary

Acta Materialia, Год журнала: 2024, Номер 272, С. 119951 - 119951

Опубликована: Апрель 24, 2024

Язык: Английский

Процитировано

6
Adsorption and sensing performances of vacancy defects and Cu-embedded GaN/MoTe2 heterostructure for harmful gases: A DFT study DOI

Yufan Bo,

Qihao Zhang, Yijun Zhang

и другие.

Computational and Theoretical Chemistry, Год журнала: 2024, Номер 1239, С. 114757 - 114757

Опубликована: Июль 11, 2024

Язык: Английский

Процитировано

6
Adsorption and gas sensing properties of nCuO (n = 1, 2) doped WTe2 for discharge faults gases (CO, C2H2, CH4) in power transformers: A DFT study DOI
Peng Wang,

Tao Tong,

Leilei Zeng

и другие.

Computational and Theoretical Chemistry, Год журнала: 2024, Номер 1240, С. 114816 - 114816

Опубликована: Авг. 17, 2024

Язык: Английский

Процитировано

6
Development of MoS2 doping strategy for enhanced SO2 detection at room temperature DOI Creative Commons
Emilia Piosik, Maciej J. Szary

Applied Surface Science, Год журнала: 2023, Номер 638, С. 158013 - 158013

Опубликована: Июль 13, 2023

Despite significant efforts to limit the use of fossil fuels, SO2 remains a major air pollutant that adversely affects human health and environment, especially in heavily industrialized regions developing countries. Consequently, effective sustainable methods monitoring remain vital issues for detector development. However, despite decades progress, current solutions based on resistive sensors limited by poor sensing performance semiconducting materials when operated at room temperature thus suffer from high power consumption due heating. One solution could be employ novel 2D semiconductor nanomaterials like MoS2, which have shown good room-temperature gases such as NO2 NH3. they also response other gases, which, hand, can improved substitutional doping. this work investigates, employing density functional theory, doping MoS2 with Si, P, Cl, Ge, Se improve its capability. The results show P+Cl facilitates all desired effects molecule-sheet charge transfers enhanced over 300%, moderate binding energies enable surface diffusion 300 K.

Язык: Английский

Процитировано

16
DFT study of adsorbing SO2, NO2, and NH3 gases based on pristine and carbon-doped Al24N24 nanocages DOI Creative Commons

Reham A. Taha,

A.S. Shalabi,

M.M. Assem

и другие.

Journal of Molecular Modeling, Год журнала: 2023, Номер 29(5)

Опубликована: Апрель 14, 2023

The adsorption of SO2, NO2, and NH3 toxic gases on Al24N24 Al24N23C nanocages was investigated by using density functional theory (DFT) calculations. energies, frontier orbitals, charge transfer natural bonding orbital (NBO) analysis, dipole moment, the partial states (PDOS), thermodynamic relationships, non-covalent interaction (NCI), quantum atoms in molecules (QTAIM) were considered. results reveal that carbon-doped nanocage increases energies for SO2 NO2 while decreasing energy gas. ΔG all configurations negative except A1 G2 confirming weak these two complexes. In conclusion, are general promising adsorbents removal gases. ideal electronic materials.

Язык: Английский

Процитировано

13
Study on the essential features for MOFs to reversible adsorption of H2S at room temperature DOI
Yongjie Yang, Xuan Liu, Chao Yang

и другие.

Colloids and Surfaces A Physicochemical and Engineering Aspects, Год журнала: 2023, Номер 674, С. 131914 - 131914

Опубликована: Июнь 25, 2023

Язык: Английский

Процитировано

13
Ir-decorated MoS2 monolayer as a promising candidate to detect dissolved gas in transformer oil: A DFT study DOI
Hongcheng Liu, Zhixin Tan,

Yuxing Niu

и другие.

Chemical Physics Letters, Год журнала: 2023, Номер 818, С. 140410 - 140410

Опубликована: Март 4, 2023

Язык: Английский

Процитировано

11
Hierarchical porous MOF/CTF hybrid frameworks used as protection against acidic harmful gases DOI
Sumin Li,

Yuwei Dai,

Pingwei Ye

и другие.

Chemical Engineering Journal, Год журнала: 2024, Номер 491, С. 152035 - 152035

Опубликована: Май 7, 2024

Язык: Английский

Процитировано

4
Electronic and magnetic properties of transition metal embedded MoSe 2 monolayer and their gas adsorption DOI
Peng Su, Jiahui Yu,

D. Wang

и другие.

Molecular Physics, Год журнала: 2025, Номер unknown

Опубликована: Фев. 14, 2025

The structural, electronic, and magnetic properties of transition metal (Ag, Au, Fe, Pt)-embedded MoSe2 monolayers, as well their gas adsorption characteristics for CO NO molecules have been systematically investigated using density functional theory. results reveal that the embedded metals can significantly alter electronic monolayer. Specifically, Ag, Fe atoms induce behaviour in nonmagnetic surface, with Fe-embedded exhibiting highest moment. leads to further changes structure properties, showing a from upon Pt-embedded becoming adsorption. These findings provide valuable insights design spin-based devices sensors.

Язык: Английский

Процитировано

0