Gas sensing potential of monolayer MoB: A first principles study

Monolayer MoB is one of MBenes with a structure similar to graphene. Through first-principles calculations, we have investigated the adsorption characteristics of monolayer MoB for CO, NO, SO, SO2 gases. The results show that CO and NO tend to adsorb at the top of Mo, and SO and SO2 tend to adsorb at the top of B. The adsorption energies of all gas molecules are negative, with the smallest adsorption energy for SO. All gas molecules are charge acceptors, with SO2/MoB having the largest charge transfer value of 0.977 eV. According to the transition state theory, the shortest recovery time for monolayer MoB adsorbed CO molecule. This means that the process of CO adsorption by monolayer MoB is reversible and monolayer MoB has the potential to be used as a CO gas detection sensor. At room temperature, it is almost impossible for monolayer MoB to recover its initial state after adsorption of NO, SO and SO2. In addition, MoB has high sensitivity in detecting NO, SO and SO2 due to its low adsorption energy for NO, SO and SO2, and has the potential to be a sensitive irreversible detection sensor for detecting NO, SO and SO2.

Automated summary

Monolayer MoB is studied for its adsorption characteristics of CO, NO, SO, and SO2 gases through first-principles calculations. The results show distinct adsorption preferences, with CO and NO adsorbing on the top of Mo and SO and SO2 adsorbing on the top of B. The adsorption energies are negative, with the lowest energy observed for SO adsorption. All gas molecules act as charge acceptors, and the largest charge transfer value of 0.977 eV is observed for SO2/MoB. While CO adsorption on monolayer MoB is reversible, the recovery of its initial state after adsorption of NO, SO, and SO2 is almost impossible at room temperature. MoB exhibits high sensitivity in detecting NO, SO, and SO2 due to its low adsorption energy, indicating its potential as a sensitive and irreversible detection sensor.