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The adsorption behavior of toxic gas molecules (NO, CO, NO2, and NH3) ongraphene-like BC3 are investigated using first-principle density functionaltheory (DFT). The most stable adsorption configurations, adsorptionenergies,binding distances,charge transfers,electronic band structures,and theconductance modulations are calculated to deeply understand the impacts of themolecules above on the electronic and transport properties of the BC3monolayer. The graphene-like BC3 monolayer is a semiconductor with a band gapof 0.733 eV. The semi-metal graphene has a low sensitivity to theabovementioned molecules. However, it is discovered that all the above gasmolecules are chemically adsorbed on the BC3 sheet with the adsorption energiesless than -1 eV. The NO2 gas molecule is totally dissociated into NO and Ospecies through the adsorption process, while the other gas molecules retaintheir molecular forms. The amounts of charge transfer upon adsorption of CO andNH3 gas molecules on BC3 are found to be small. Hence, the band gap changes inBC3 as a result of interactions with CO and NH3 are only 4.63% and 16.7%,indicating that the BC3-based sensor has a low and moderate sensitivity to COand NH3, respectively. Contrariwise, upon adsorption of NO or NO2 on BC3, asignificant charge is transferred from the molecules to the BC3 sheet, causinga semiconductor-metal transition. It is found that the BC3-based sensor hashigh potential for NO detection due to the significant conductance changes,moderate adsorption energy, and short recovery time. More excitingly, the BC3is a likely catalyst for dissociation of the NO2 gas molecule. Our findingsdivulge promising potential of the graphene-like BC3 as a highly sensitivemolecular sensor for NO and NH3 detection and a catalyst for NO2 dissociation

Adsorption and Dissociation of Toxic Gas Molecules on Graphene-like BC3: A Search for Highly Sensitive Molecular Sensors and Catalysts