Abstract
We predict the CO2 gas molecule absorption and sensing performance of transitional MN4 (M = Sc, Ti, V, Cr, Mn, Co, Ni, Cu, and Zn) doped graphene by a systematic first-principles investigation based on density functional theory. Our results demonstrate that graphene doped with different transition metals, MN4, produce similar adsorption behaviors and electronic structures of carbon dioxide. We discovered that the TiN4 doped 4 × 4 graphene sheet (CO2/TiN4 G) is the most suitable candidate for carbon dioxide gas sensors. CO2/TiN4 G shows the strongest adsorption capability and the highest charge transfer between the TiN4 doped graphene sheet and carbon dioxide molecules for all the calculated systems. We conclude that TiN4 G can be designed for efficient CO2 gas sensors.
Highlights
IntroductionSensors, were manufactured in the 19th century and used as a part of the safety system
Gas detectors, or sensors, were manufactured in the 19th century and used as a part of the safety system
Band structure, density of states, and charge transfer to confirm the possibility of CO2 gas sensors using graphene based materials
Summary
Sensors, were manufactured in the 19th century and used as a part of the safety system. The first gas sensor was invented by Sir Humphry Davy of England in 1815, in order to detect flammable gas methane in coal mines, which were used to detect gas leaks. In 1926, the catalytic combustion sensor was invented by Oliver Johnson in order to prevent explosions in fuel storage tanks.. Since 2004, the discovery of 2D graphene materials has presented a new trend for gas sensors.. Graphene based gas sensors showed up around the late 2000s.6. Graphene-like 2D materials, stanene, silicene, and germanene, as well as other 2D transition metal dichalcogenides, such as MoS2 or WS2, have been widely studied as different kinds of gas sensors. Since 2004, the discovery of 2D graphene materials has presented a new trend for gas sensors. Graphene based gas sensors showed up around the late 2000s.6 Later on, graphene-like 2D materials, stanene, silicene, and germanene, as well as other 2D transition metal dichalcogenides, such as MoS2 or WS2, have been widely studied as different kinds of gas sensors.
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