Adsorption behavior of gas molecules on B and Mo co-doped graphitic carbon nitride: A first-principles study

Adsorption mechanism studies of toxic gases (CH2O, SO2, NH3, CO, NO, and NO2) on pristine, one B-atom and Mo-atom (1B/Mo) and two B-atom and Mo-atom (2B/Mo) co-doped g-C3N4 were investigated based on the density functional theory. It is shown that gases adsorbed on the 1B(2B)/Mo-g-C3N4 surface exhibit a variety of bandgap types such as magnetic half-metal, magnetic metal, and magnetic semiconductor, and the magnetic properties change considerably. The partial density of states suggests strong hybridization between gas molecules with Mo-4d (B1-2p and B2-2p) and C-2p (N-2p). NH3 gas adsorbed on the 1B(2B)/Mo-g-C3N4 surface acts as a donor and the remaining five gas molecules act as acceptors. CH2O gas adsorbed on 1B/Mo-g-C3N4 has suitable adsorption energy, large charge transfer, short recovery time, and large conductivity change. Therefore 1B/Mo-g-C3N4 can be used as a good sensor to detect CH2O. Lower sensitivity, long recovery times, or insignificant conductivity changes make 1B/Mo-g-C3N4 unsuitable for the detection of CO, NO, NH3, and SO2 gases. However, 1B/Mo-g-C3N4 can be used as a one-time detection for NO2 gas. The recovery time of gases adsorbed on the surface of 2B/Mo-g-C3N4 ranges from 1.93 × 1020 h to 6.43 × 1068 h. However, the large adsorption energies (−2.12 eV to −4.99 eV), the high sensitivity, and the high electrical conductivity allow the use of 2B/Mo-g-C3N4 as a disposable assay for gas molecules.