| Adsorption behavior of ozone on the modified phosphorene: A theoretical study |
| Paper ID : 1231-UFGNSM-FULL |
| Authors: |
|
Mehran Lagzian *1, Masoud Arabieh2, Neda Gilani3 1No 1. 6th Khayyam, Khayyam Street, Farhangian Town, Neyshabour City, Khorasan Province, Iran. 2Nuclear science and technology institute (NSTRI), Tehran, Iran 3Fouman Faculty of Engineering, College of Engineering, University of Tehran, Tehran, Iran |
| Abstract: |
| Due to exceeding attentions to environmental concerns about monitoring and controlling air pollutants and usages of chemical sorbents in this field, designing new sorbents for hazardous gas molecules such as ozone, ammonia, NOx is essential. The adsorption behavior of ozone (O3) molecule over pristine, B- and Si-doped phosphorene have been theoretically modeled using density functional theory (DFT). Quantum chemical calculations were carried out at B97D/6-31+G* computational levels. The results showed that Eg values of pristine, B- and Si-doped phosphorenes are 1.61, 1.15 and 0.56 eV, respectively. It means that doping B and Si atoms decreases Eg values of the pristine phosphorene nano-sheet. Structural optimizations showed that ozone over B-doped phosphorene would be decomposed while it adsorbed on the pristine and Si-doped systems with adsorption energies of -19.63 and -61.06 kcal/mol, with Eg values of 1.61 and 0.07 eV, respectively. We suggested that Si impurity improves the reactivity of phosphorene toward ozone molecule compare to pristine system. Results confirmed that doping has a significant change on the band-gap of the phosphorene surfaces. B and Si-doping influenced the band gap and DOS curve’s shape. The results of current study could be useful for designing new chemical sorbent and sensors for ozone molecules. |
| Keywords: |
| Nano-sheet, Phosphorene, Ozone, DFT, Adsorption |
| Status : Paper Accepted (Poster Presentation) |
