Journal of molecular graphics & modellingCarbon DioxideCarbon MonoxideIronLithiumDensity Functional Theory
Fe- and Li-decorated hydrogen boride as a gas sensor for CO, NO, and CO2 detection: A DFT study.
A El Aiboudi, A Sibari, Y Kaddar, N Masaif, H Ez-Zahraouy
Published: 202610.1016/j.jmgm.2025.109253
Abstract
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 towa…
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