4.7 Article

Blue phosphorus phase GeSe monolayer for nitrogenous toxic gas sensing: A DFT study

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Engineering, Electrical & Electronic

Au, Ag and Cu Doped BNNT for ethylene oxide gas detection: A density functional theory study

S. Dolmaseven et al.

Summary: The usability of Au, Ag, and Cu metal atoms loaded boron-nitride nanotube (BNNT) structures for ethylene oxide adsorbent and gas sensor was investigated using Density Functional Theory (DFT) and the WB97XD method. Different conformations of metal atoms were doped onto both B and N atoms sites of BNNT. The adsorption energies of ethylene oxide were computed as negative values in all structures, with Cu doped BNNT having the highest values of -25.2 kcal/mol for adsorption energy and -8.2 kcal/mol for adsorption enthalpy. Charge transfer and changes in workfunction were observed in all structures. Au doped BNNT was found to be suitable for detecting ethylene oxide as both an electronic sensor and a workfunction type gas sensor at room temperature.

SENSORS AND ACTUATORS A-PHYSICAL (2023)

Article Chemistry, Physical

A DFT study of toxic gases (NH3, C2H2, NO) adsorption and detection on metal oxides (CuO, Ag2O, In2O3) modified MoTe2 monolayer

Yujie Liu et al.

Summary: In this study, metal oxides (CuO, Ag2O, In2O3) modified MoTe2 were investigated for their adsorption and detection properties for three typical industrial toxic gases (NH3, C2H2, NO). The study analyzed the reaction mechanism using first-principles density functional theory (DFT) and explored the practical application potential. The results showed that CuO and Ag2O modified MoTe2 significantly enhanced the adsorption performance, making them suitable for NH3, C2H2, and NO detection.

APPLIED SURFACE SCIENCE (2023)

Article Engineering, Electrical & Electronic

A DFT study on adsorption of SF6 decomposition gases (H2S, SO2, SO2F2 and SOF2) on Sc-MoTe2 monolayer

Zhaoyin Shi et al.

Summary: This study investigates the adsorption performance of MoTe2 and Sc-doped MoTe2 on four gases (SO2, H2S, SO2F2, SOF2) from SF6 decomposition based on Density Functional Theory (DFT). The results show that Sc-MoTe2 has superior adsorption performance for these gases compared to intrinsic MoTe2, providing insights into the sensing mechanism of gases in MoTe2 and laying the foundation for developing a MoTe2-based sensor for detecting SF6 decomposition gases.

SENSORS AND ACTUATORS A-PHYSICAL (2023)

Article Engineering, Environmental

Decomposition of microplastics: Emission of harmful substances and greenhouse gases in the environment

Malgorzata Kida et al.

Summary: Few studies have been conducted on the decomposition of plastics in the environment and their potential to increase greenhouse gas emissions. This research examined the presence and emission of phthalic acid esters and greenhouse gases from various plastic materials in the aquatic environment. The results showed that the degradation of microplastics leads to a reduction in material mass and conversion to methane and carbon dioxide.

JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING (2023)

Article Environmental Sciences

Nitrogen isotope characteristics and source apportionment of atmospheric ammonium in urban cities during a haze event in Northern China Plain

Yan-Kun Xiang et al.

Summary: This study investigated the regional source apportionments of NH4+ in the Northern China Plain (NCP). The results showed that NH4+ concentration was positively correlated with PM2.5 mass, indicating its contribution to haze formation. The nitrogen isotopic composition analysis revealed negative correlations between δN-15-NH4+, δN-15-NH3 and PM2.5 mass, with no significant differences among the cities studied. By analyzing air mass backward trajectories and quantifying contributions from potential sources, non-agricultural sources (fossil fuel related and NH3 slip) were identified as the dominant sources of haze in the NCP region. However, during extreme haze phase, the contribution of fossil fuel related source decreased while livestock breeding source increased. The importance of NH3 emissions from volatilization-related agricultural sources (especially livestock breeding) in urban cities of the NCP region was highlighted, even though non-agricultural sources were the foremost contributors.

ATMOSPHERIC ENVIRONMENT (2022)

Article Engineering, Environmental

Monolayer PC3: A promising material for environmentally toxic nitrogen-containing multi gases

Kaptan Rajput et al.

Summary: This article investigates the potential of monolayer PC3 compound as a sensor material for environmentally toxic nitrogen-containing gases, such as NH3, NO, and NO2, using density functional theory and molecular dynamics simulations. The findings reveal significant adsorption energies and short recovery times for PC3 monolayer with these gases at the molecular level.

JOURNAL OF HAZARDOUS MATERIALS (2022)

Article Physics, Condensed Matter

Effects of electric field and biaxial strain on the (NO2, NO, O2, and SO2) gas adsorption properties of Sc2CO2 monolayer

Khang D. Pham et al.

Summary: In this study, the effects of electric field and biaxial strain on the adsorption properties of Sc2CO2 monolayer were investigated using first-principles calculations. It was found that increasing positive electric field decreases the adsorption intensities, while increasing biaxial strain enhances the gas adsorption intensity.

MICRO AND NANOSTRUCTURES (2022)

Article Nanoscience & Nanotechnology

Two-Dimensional Bismuthene Nanosheets for Selective Detection of Toxic Gases

Puspamitra Panigrahi et al.

Summary: This study investigates the gas-sensing properties of bismuthene sheets towards sulfur and nitrogen toxic gases using density functional theory and nonequilibrium Green's function simulations. The results reveal that bBi sheets exhibit superior sensitivity towards NO2 molecules, and the sensitivity is enhanced by mono- and divacancy defects.

ACS APPLIED NANO MATERIALS (2022)

Article Engineering, Electrical & Electronic

A DFT Calculation: Gas Sensitivity of Defect GeSe to Air Decomposition Products (CO, No and NO2)

Xueru Wang et al.

Summary: Based on first-principles calculations, the structures of defective GeSe monolayers were optimized. The study found that these defective monolayers have excellent gas-sensing and selectivity properties towards CO, NO, and NO2 molecules.

IEEE SENSORS JOURNAL (2022)

Article Chemistry, Physical

Adsorption performance of C12, B6N6 and Al6N6 nanoclusters towards hazardous gas molecules: A DFT investigation for gas sensing and removal application

Saurav Patel et al.

Summary: In this study, the adsorption mechanisms and sensing properties of C-12, B6N6, and Al6N6 nanoclusters towards toxic gas molecules were analyzed using density functional theory. The results indicate that these nanoclusters can be used for designing and developing promising gas sensor devices.

JOURNAL OF MOLECULAR LIQUIDS (2022)

Article Chemistry, Analytical

Zr-Doped h-BN Monolayer: A High-Sensitivity Atmospheric Pollutant-Monitoring Sensor

Liang-Yan Guo et al.

Summary: In this study, the adsorption properties of Zr-BN monolayer for different polluted gases were investigated using density functional theory. The results showed that Zr-BN had strong adsorption and high sensitivity to the tested gases, providing a theoretical basis for the preparation of Zr-BN gas sensors.

SENSORS (2022)

Article Materials Science, Multidisciplinary

Pristine and Ag decorated In2O3 (110): A gas-sensitive material to selective detect NO2 based on DFT study

Yupeng Liu et al.

Summary: This paper investigates the adsorption of seven toxic gases on the intrinsic and modified In2O3 (110) surface using Density functional theory (DFT). The results show that the Ag-doped In2O3 (110) surface exhibits enhanced adsorption of NO2 while suppressing its response to HCHO and H2S gases, making it a promising candidate for a highly selective sensor for NO2.

JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T (2022)

Article Engineering, Environmental

A multiagent-based modeling approach for emergency evacuation plan optimization during toxic gas releases within chemical plants

Chaoying Li et al.

Summary: This study uses a multiagent-based model to simulate the evacuation processes of a chemical plant and proposes an evaluation and optimization method for evacuation plans. The effectiveness of optimization strategies in reducing gas exposure risk during evacuation is verified. The study emphasizes the need to determine evacuation optimization strategies based on the specific situations of different evacuation sub-areas.

PROCESS SAFETY AND ENVIRONMENTAL PROTECTION (2022)

Article Engineering, Electrical & Electronic

P-Doped h-BN Monolayer: A High-Sensitivity SF6 Decomposition Gases Sensor

Liang-Yan Guo et al.

Summary: This study investigated the gas-sensing response characteristics of P-BN monolayers to SF6 decomposition gases and demonstrated their good selectivity and high sensitivity to SO2 F2 and SOF2 gas molecules.

IEEE SENSORS JOURNAL (2022)

Article Materials Science, Multidisciplinary

Adsorption and gas-sensing properties of SnO2 doped MoS2 monolayer

Liang-Yan Guo et al.

Summary: This study used first-principles density functional theory to investigate the adsorption of specific gases on SnO2-MoS2 monolayer. The results show that CH4, C2H2, and NO2 have strong adsorption while other gases have relatively weak adsorption.

MATERIALS LETTERS (2022)

Article Chemistry, Physical

Adsorption and gas-sensing performance of SF6 decomposition gases on GeS monolayers with and without single vacancies and Si-doping

Ruilin Gao et al.

Summary: First principles calculations were used to study the properties of SF6 decomposition gases adsorbed on GeS monolayers with various defects and doping. The GeS monolayer showed high sensitivity and selectivity for detecting different gases, making it a promising candidate for gas sensors.

APPLIED SURFACE SCIENCE (2021)

Article Materials Science, Multidisciplinary

The reduced graphene oxide/WO3: Sensing properties for NO2 gas detection at room

M. Ferdi Fellah

Summary: The study revealed that the reduced graphene oxide/(WO3)(3) structure can function as a sensor for NO2 gas, showing high potential for room-temperature detection.

DIAMOND AND RELATED MATERIALS (2021)

Article Chemistry, Physical

Two-dimensional Janus monolayers of MoSSe as promising sensor towards selected adulterants compounds

Puspamitra Panigrahi et al.

Summary: The study demonstrates that MoSSe monolayers exhibit strong adsorption capabilities towards food adulterants such as formalin, histamine, and hydrogen peroxide, especially with the presence of water on defect-induced MoSSe further enhancing the adsorption of hydrogen peroxide. Additionally, the changes in electronic properties of MoSSe monolayers serve as efficient nano sensors for applications in food processing, biotechnology, healthcare, and medical laboratories.

APPLIED SURFACE SCIENCE (2021)

Article Chemistry, Physical

A highly sensitive and selective SnS2 monolayer sensor in detecting SF6 decomposition gas

Shiying Guo et al.

Summary: The novel 2D material SnS2 shows high sensitivity for H2S detection and has promising potential as a sensing candidate for gas-insulated switchgear applications.

APPLIED SURFACE SCIENCE (2021)

Article Nanoscience & Nanotechnology

DNA-Functionalized Ti3C2Tx MXenes for Selective and Rapid Detection of SARS-CoV-2 Nucleocapsid Gene

Winston Yenyu Chen et al.

Summary: Ti3C2Tx MXene-based functional electrodes are demonstrated for SARS-CoV-2 detection with sensitive and specific results, showing great potential and promising applications in biomolecular sensing.

ACS APPLIED NANO MATERIALS (2021)

Article Engineering, Electrical & Electronic

The interaction of two-dimensional P2SiS nanosheet with environmental toxic NCG molecules for sensor application: A DFT study

Vipin Kumar et al.

Summary: Gas sensors are crucial for detecting gas molecules on two-dimensional materials. The study investigated the sensing properties of NCG molecules on a 2D P2SiS nanosheet, revealing different adsorption behaviors and recovery times for NH3, NO, and NO2 gases. The findings suggest that the 2D P2SiS nanosheet can be a highly sensitive and reusable gas sensor material for NH3 and NO gases, but a disposable sensor material for NO2 gas.

SENSORS AND ACTUATORS A-PHYSICAL (2021)

Article Chemistry, Multidisciplinary

MoS2/MoO3 Nanocomposite for Selective NH3 Detection in a Humid Environment

Sukhwinder Singh et al.

Summary: The research team developed a MoS2/MoO3 composite with enhanced surface properties using a two-step approach, which exhibited superior sensing characteristics as a gas sensor in detecting NH3 under extreme working conditions. The synergistic effect of heterostructure formation between the base materials contributed to the selective response of the composite towards NH3 gas in humid environments.

ACS SUSTAINABLE CHEMISTRY & ENGINEERING (2021)

Article Chemistry, Physical

Transition metal carbides (MXenes) for efficient NiO-based inverted perovskite solar cells

D. Saranin et al.

Summary: This work demonstrates the beneficial role of MXene doping in NiO-based inverted perovskite solar cells, improving charge extraction and collection efficiency to achieve superior performance. The ability to finely tune MXene work function during chemical synthesis and modify optoelectronic properties of PSC layers as dopant opens up countless possibilities for engineering inverted PSC structures.

NANO ENERGY (2021)

Article Materials Science, Ceramics

Band-gap-tunable CeO2 nanoparticles for room-temperature NH3 gas sensors

Pengpeng Li et al.

CERAMICS INTERNATIONAL (2020)

Article Chemistry, Multidisciplinary

Gas adsorption properties (N2, H2, O2, NO, NO2, CO, CO2, and SO2) on a Sc2CO2 monolayer: a first-principles study

Khang D. Pham et al.

NEW JOURNAL OF CHEMISTRY (2020)

Review Public, Environmental & Occupational Health

Adverse health effects associated with household air pollution: a systematic review, meta-analysis, and burden estimation study

Kuan Ken Lee et al.

LANCET GLOBAL HEALTH (2020)

Article Chemistry, Physical

Defect engineered MoSSe Janus monolayer as a promising two dimensional material for NO2 and NO gas sensing

Rajneesh Chaurasiya et al.

APPLIED SURFACE SCIENCE (2019)

Article Green & Sustainable Science & Technology

Effectiveness of plant growth regulators on emission reduction of greenhouse gas (Nitrous oxide): An approach for cleaner environment

Nirmali Bordoloi et al.

JOURNAL OF CLEANER PRODUCTION (2018)

Article Chemistry, Multidisciplinary

Highly Anisotropic GeSe Nanosheets for Phototransistors with Ultrahigh Photoresponsivity

Xing Zhou et al.

ADVANCED SCIENCE (2018)

Article Materials Science, Multidisciplinary

Superior selectivity and sensitivity of blue phosphorus nanotubes in gas sensing applications

E. Montes et al.

JOURNAL OF MATERIALS CHEMISTRY C (2017)

Article Engineering, Environmental

A dynamic approach for the impact of a toxic gas dispersion hazard considering human behaviour and dispersion modelling

Ruggiero Lovreglio et al.

JOURNAL OF HAZARDOUS MATERIALS (2016)

Article Chemistry, Physical

Theoretical Study on the Al-Doped ZnO Nanoclusters for CO Chemical Sensors

Nasser L. Hadipour et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2015)

Article Chemistry, Physical

Modulation of band gap by an applied electric field in silicene-based hetero-bilayers

Sandeep Nigam et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)

Review Chemistry, Analytical

Graphene-metal oxide nanohybrids for toxic gas sensor: A review

Shyamasree Gupta Chatterjee et al.

SENSORS AND ACTUATORS B-CHEMICAL (2015)

Article Chemistry, Multidisciplinary

Semiempirical GGA-type density functional constructed with a long-range dispersion correction

Stefan Grimme

JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)

Article Chemistry, Physical

Current-dependent extension of the Perdew-Burke-Ernzerhof exchange-correlation functional

SN Maximoff et al.

JOURNAL OF CHEMICAL PHYSICS (2004)