Adsorption mechanism of different toxic gases onto pristine BNC₂ and Al-doped BNC₂ monolayers

Abstract

Graphene-based ternary BNC materials have been widely explored for the fabrication of gas sensors because of their various two-dimensional conjugated structures, high conductivity and large specific surface areas.

Efficient exploration of transition-metal decorated MXene for carbon monoxide sensing using integrated active learning and density functional theory

“…This hybridization effect formed the new states near the Fermi level, resulting in the enhancement of the DOS peak and electronic structure change after CO adsorption. 25,88 This behavior was also observed in the sensing mechanism of Sc 2 CO 2 MXene with SO 2 , 25 BNC (B-N-co-doping graphene) with NO 2 , 86 Al@BNC with NO, 86 Al@MoS 2 with CO, 89 and Au@MoS 2 with NO. 90 Finally, the charge density difference (CDD) confirmed the Fig.…”

“…This method has also been utilized to assert the conductivity of various materials with metallic properties, aligning well with experimental results and advanced computational techniques. 25,82–86…”

“…This method has also been utilized to assert the conductivity of various materials with metallic properties, aligning well with experimental results and advanced computational techniques. 25,[82][83][84][85][86] Fig. 6b and e show that the electrical conductivity of Y@Zr 3 C 2 O 2 and Sc@Zr 3 C 2 O 2 tend to be increased after CO adsorption on anchored TM.…”