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Table 1 Adsorption energy (Ead), Mulliken charge (Q) from the molecule to monolayer BAs, and distance (gas molecule/BAs) of the equilibrium nearest atom of gas molecule to atom of BAs monolayer

From: The Potential Application of BAs for a Gas Sensor for Detecting SO2 Gas Molecule: a DFT Study

System Ead (eV) Q (e) D (Å) Style
N2 − 0.24 − 0.014 3.65 Acceptor
O2 − 0.35 − 0.172 2.90 Acceptor
CO2 − 0.28 − 0.018 3.55 Acceptor
H2O − 0.38 − 0.030 3.63 Acceptor
CO − 0.27 − 0.024 3.50 Acceptor
NO − 0.18 0.010 2.86 Donor
NO2 − 0.43 − 0.231 2.47 Acceptor
NH3 − 0.34 0.007 3.27 Donor
SO2 − 0.92 − 0.179 2.46 Acceptor