Fe- and Li-decorated hydrogen boride as a gas sensor for CO, NO, and CO2 detection: A DFT study
A El Aiboudi1, A Sibari2, Y Kaddar3
1System Electronics, Information Processing, Mechanics Physics Department, Faculty of Sciences, Ibn Toufail University, Kenitra, Morocco.
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The development of high-performance gas sensors for detecting inorganic pollutants is vital for environmental protection. Using first-principles calculations, this study reveals that hydrogen boride (HB) monolayers exhibit remarkable sensitivity toward CO2, CO, and NO, which is further enhanced by Fe and Li decoration. Li-decorated HB shows strong NO adsorption (Eads = -1.53 eV, charge transfer = 0.52 e), while Fe decoration greatly improves CO (Eads = -2.56 eV) and CO2 (Eads = -2.74 eV) adsorption. Compared with other 2D materials such as graphene (-0.12 eV) and MoS2 (-0.35 eV), Fe-HB displays adsorption strengths nearly one order of magnitude higher, highlighting its superior sensitivity and selectivity. Li-HB offers fast recovery suitable for CO2 detection, whereas Fe-HB shows long desorption times favorable for capture. These results identify Li- and Fe-decorated HB monolayers as promising candidates for next-generation CO2 sensing and capture technologies.
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