Adsorption behavior of gas molecules on B doped monolayer MoS 2

Abstract In this work, the adsorption behaviors of 10 gas molecules, namely CO, CO 2 , H 2 O, H 2 S, N 2 , N 2 O, NO, NO 2 , O 2 and SO 2 , on B doped monolayer MoS 2 were investigated by studying their adsorption configurations, charge density differences, density of state and recovery times. The results indicate that, except for CO 2 (which exhibits weak adsorption), all other molecules undergo chemical adsorption on B doped MoS 2 . Among them, B doped MoS 2 demonstrates the strongest binding affinity for NO and O 2 , with adsorption energies of −3.81 eV and −2.77 eV, respectively. After adsorption, CO 2 , H 2 O and H 2 S act as electron donors, while the other 7 molecules are electron acceptors. Interestingly, the recovery time for CO 2 at room temperature is very short (1.6 × 10 –8 s). Therefore, B doped MoS 2 can serve as a detector for CO 2 among these gas molecules and as a scavenger for removing the remaining 9. This work provides important guidance for designing MoS 2 -based gas detectors and scavengers.