A molecular modeling on the boron trichloride gas detection by S- and Cr-doped graphyne.

Here, we scrutinize the adsorption of boron trichloride (BCl) on pure, S-doped, and Cr-doped graphyne by means of density functional theory (DFT) calculations. BCl interacts weakly with pure graphyne, so it cannot be employed as a sensor. Despite the strengthening of interaction through S-doping, we cannot still employ the S-doped sheet as a sensor.