Boron and oxygen decorated Zn-doped aluminum/boron nitride and graphene/boron nitride heterostructures for the adsorption of phosgene gas: Density functional theory outlook

Stephen A. Adalikwu, Henry O. Edet, Terkumbur E. Gber, Adedapo S. Adeyinka, Hitler Louis

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

Phosgene (COCl2) gas poses environmental and health hazards, causing air pollution and severe respiratory issues, highlighting its dangerous impact and emphasizing the need for effective adsorbents. Herein, graphene/boron nitride and aluminum/boron nitride heterostructure doped with Zinc (Zn) and further decorated with Oxygen (O) and Boron (B) atoms were explored as potential sensor devices for phosgene adsorption and detection within the framework of density functional theory (DFT) computation at the d3bj-B3LYP/def2svp level of theory. Complexed with COCl2, energy gaps further decreased, demonstrating sensitivity. The pristine GP_Al (−6.94 eV) and GP_BN (−11.65 eV) surface were seen with higher values for adsorption energies in comparison to the decorated counterparts; GP_AlN_DopZnDecB (−5.62 eV), GP_AlN_DopZnDecO (−5.91 eV), GP_BN_DopZnDecB (−7.96 eV), and GP_BN_DopZnDecO (−2.15 eV) respectively, suggesting that the pristine heterostructures could adsorb effectively the phosgene gas molecule. The adsorption energy of phosgene molecules onto heterostructures, however, falls within a range that does not significantly hinder surface recovery. This characteristic translates to shorter recovery times, rendering it suitable for the detection of phosgene molecules. These results may pave the way for the development of effective adsorbents for environmental and health protection.

Original languageEnglish
Article number114495
JournalComputational and Theoretical Chemistry
Volume1233
DOIs
Publication statusPublished - Mar 2024

Keywords

  • Adsorption
  • Decoration
  • DFT
  • Heterostructures
  • Phosgene

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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