Display options
Cite
Ghambarian M, Azizi Z, Ghashghaee M. Remarkable improvement in phosgene detection with a defect-engineered phosphorene sensor: first-principles calculations. Phys Chem Chem Phys. 2020;22(17):9677-9684doi: 10.1039/d0cp00427h.
Ghambarian, M., Azizi, Z., & Ghashghaee, M. (2020). Remarkable improvement in phosgene detection with a defect-engineered phosphorene sensor: first-principles calculations. Physical chemistry chemical physics : PCCP, 22(17), 9677-9684. https://doi.org/10.1039/d0cp00427h
Ghambarian, Mehdi, et al. "Remarkable improvement in phosgene detection with a defect-engineered phosphorene sensor: first-principles calculations." Physical chemistry chemical physics : PCCP vol. 22,17 (2020): 9677-9684. doi: https://doi.org/10.1039/d0cp00427h
Ghambarian M, Azizi Z, Ghashghaee M. Remarkable improvement in phosgene detection with a defect-engineered phosphorene sensor: first-principles calculations. Phys Chem Chem Phys. 2020 May 06;22(17):9677-9684. doi: 10.1039/d0cp00427h. PMID: 32329502.
Copy Download .nbib Format: NLM
Share it on

Phys Chem Chem Phys. 2020 May 06;22(17):9677-9684. doi: 10.1039/d0cp00427h.

Remarkable improvement in phosgene detection with a defect-engineered phosphorene sensor: first-principles calculations.

Physical chemistry chemical physics : PCCP

Mehdi Ghambarian, Zahra Azizi, Mohammad Ghashghaee

Affiliations

  1. Gas Conversion Department, Faculty of Petrochemicals, Iran Polymer and Petrochemical Institute, P.O. Box 14975-112, Tehran, Iran.
  2. Department of Chemistry, Karaj Branch, Islamic Azad University, P.O. Box 31485-313, Karaj, Iran.
  3. Faculty of Petrochemicals, Iran Polymer and Petrochemical Institute, P.O. Box 14975-112, Tehran, Iran. [email protected] [email protected].

PMID: 32329502 DOI: 10.1039/d0cp00427h

Abstract

This paper has addressed the monitoring of phosgene (COCl2) via pristine (BP) and defective (DP) phosphorene monolayer nanosensors at the HSE06/TZVP level of theory. The most stable structures of phosgene preferred planar configurations, which were parallel to the surface. Overall, the defect-engineered nanosensor was highly sensitive (726% gas sensitivity) and reusable (0.31 ns recovery time at room temperature) for phosgene detection. DP was a better work-function sensor of COCl2 compared to BP. The gas response was enhanced by a factor of 54 with vacancy doping. Furthermore, the selectivity of the defect-engineered phosphorene was predicted to be extremely high in both dry and humid air. Such improvements open new opportunities for the rational design of novel and reusable 2D sensors for the detection of toxic COCl2 molecules.

Publication Types