First-Principles Study of Sulfur Dioxide Sensor Based on Phosphorenes


The adsorption behaviors of sulfur dioxide (SO2) gas molecule over pristine, boron-, silicon-, sulfur-, and nitrogen-doped phosphorenes are theoretically studied using 1st-principles approach primarily based on density-practical theory. The adsorption energy ( $E_a$ ), adsorption distance ( $d$ ), and Mulliken charge ( $Q$ ) of SO2 molecules adsorbed on the different phosphorenes are calculated. The simulation results demonstrate that pristine phosphorene is sensitive to SO2 gas molecule with a moderate adsorption energy and an excellent charge transfer, while proof of negative result is observed throughout doping with S and N. We have a tendency to conjointly observe that B- or Si-doped phosphorene exhibits extraordinarily high reactivity toward SO2 with a stronger adsorption energy, indicating that they are not suitable for use as SO2 sensors, but have potential applications in the development of metal-free catalysts for SO2. Therefore, we have a tendency to counsel that pristine phosphorene could be an glorious candidate as sensor for the polluting gas SO2.

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