DFT insights into the adsorption properties of toxic gas molecules on pure and transition metal embedded stanene monolayers: Towards gas sensor devices

From the first-principles calculations, the transition-metal (TM) atoms (Fe, Co and Ni) adsorbed Janus MoSSe monolayer, toxic gas molecules (CO, NH3 and H2S) adsorbed on Ni-MoSSe monolayer and CO catalytic...

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Adsorption of toxic gas molecules on pristine and transition metal doped hexagonal GaN monolayer: A first-principles study

Vacuum ◽

10.1016/j.vacuum.2019.04.001 ◽

2019 ◽

Vol 165 ◽

pp. 35-45 ◽

Cited By ~ 20

Author(s):

Guo-Xiang Chen ◽

Han-Fei Li ◽

Dou-Dou Wang ◽

Si-Qi Li ◽

Xiao-Bo Fan ◽

...

Keyword(s):

Transition Metal ◽

First Principles ◽

First Principles Study ◽

Gas Molecules ◽

Toxic Gas ◽

Metal Doped

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Competitive adsorption of phenol and toluene onto silica-supported transition metal clusters for biofuel purification

Molecular Systems Design & Engineering ◽

10.1039/d1me00046b ◽

2021 ◽

Author(s):

Saber Gueddida ◽

Michael Badawi ◽

Tejraj Aminabhavi ◽

Sébastien Lebègue

Keyword(s):

Transition Metal ◽

Competitive Adsorption ◽

Metal Clusters ◽

Hydrocarbon Fuel ◽

Energy Performance ◽

Transition Metal Clusters ◽

Gas Emissions ◽

Toxic Gas

Biomass-based renewable hydrocarbon fuel is a complex mix that contains many oxygenating substances, in particular phenolics, which leads to adverse consequences such as reduced engine energy performance and increased toxic gas emissions.

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Investigating a Fluorobenzene Based Single Electron Transistor As a Toxic Gas Sensor

Journal of Electronic Materials ◽

10.1007/s11664-020-08663-0 ◽

2021 ◽

Author(s):

Kumar Gaurav ◽

Boddepalli SanthiBhushan ◽

Ravi Mehla ◽

Anurag Srivastava

Keyword(s):

Gas Sensor ◽

Single Electron ◽

Single Electron Transistor ◽

Toxic Gas

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Adsorption properties of transition metal atoms on strongly correlated NiO(001) surfaces with surface oxygen vacancies

Current Applied Physics ◽

10.1016/j.cap.2015.03.003 ◽

2015 ◽

Vol 15 (6) ◽

pp. 679-682 ◽

Cited By ~ 11

Author(s):

Junjin Jeon ◽

Byung Deok Yu ◽

Sangil Hyun

Keyword(s):

Transition Metal ◽

Oxygen Vacancies ◽

Adsorption Properties ◽

Strongly Correlated ◽

Surface Oxygen ◽

Metal Atoms ◽

Transition Metal Atoms

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QM/MM study of the interaction between zigzag SnC nanotube and small toxic gas molecules

International Journal of Quantum Chemistry ◽

10.1002/qua.25055 ◽

2015 ◽

Vol 116 (6) ◽

pp. 411-420 ◽

Cited By ~ 5

Author(s):

Pabitra Narayan Samanta ◽

Kalyan Kumar Das

Keyword(s):

Gas Molecules ◽

Toxic Gas

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High sensitive and selective toxic gas sensor based on monolayer Tetra-MoN2 for sensing NO: A first-principles study

Chemical Physics Letters ◽

10.1016/j.cplett.2021.138359 ◽

2021 ◽

Vol 769 ◽

pp. 138359

Author(s):

Ziwei Chen ◽

Fusheng Zhang ◽

Hui Li ◽

Peixuan Jiang ◽

Xianping Chen ◽

...

Keyword(s):

Gas Sensor ◽

First Principles ◽

First Principles Study ◽

Toxic Gas

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Free-radical gases on two-dimensional transition-metal disulfides (XS2, X = Mo/W): robust half-metallicity for efficient nitrogen oxide sensors

Beilstein Journal of Nanotechnology ◽

10.3762/bjnano.9.156 ◽

2018 ◽

Vol 9 ◽

pp. 1641-1646 ◽

Cited By ~ 5

Author(s):

Chunmei Zhang ◽

Yalong Jiao ◽

Fengxian Ma ◽

Sri Kasi Matta ◽

Steven Bottle ◽

...

Keyword(s):

Free Radical ◽

Transition Metal ◽

Density Functional ◽

Single Layer ◽

Metal Sulfides ◽

Half Metallicity ◽

Functional Theory ◽

Half Metallic ◽

Gas Molecules ◽

High Level

The detection of single gas molecules is a highly challenging work because it requires sensors with an ultra-high level of sensitivity. By using density functional theory, here we demonstrate that the adsorption of a paramagnetic unpaired free radical gas (NO) on a monolayer of XS2 (X = Mo, W) can trigger the transition from semiconductor to half metal. More precisely, the single-layer XS2 (X = Mo, W) with NO adsorbed on it would behave like a metal in one spin channel while acting as a semiconductor in the other spin orientation. The half-metallicity is robust and independent of the NO concentration. In contrast, no half-metallic feature can be observed after the adsorption of other free radical gases such as NO2. The unique change in electronic properties after the adsorption of NO on transition-metal sulfides highlights an effective strategy to distinguish NO from other gas species by experimentally measuring spin-resolved transmission. Our results also suggest XS2 (X = Mo, W) nanosheets can act as promising nanoscale NO sensors.

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