TY - JOUR
T1 - Boron and oxygen decorated Zn-doped aluminum/boron nitride and graphene/boron nitride heterostructures for the adsorption of phosgene gas
T2 - Density functional theory outlook
AU - Adalikwu, Stephen A.
AU - Edet, Henry O.
AU - Gber, Terkumbur E.
AU - Adeyinka, Adedapo S.
AU - Louis, Hitler
N1 - Publisher Copyright:
© 2024 Elsevier B.V.
PY - 2024/3
Y1 - 2024/3
N2 - 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.
AB - 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.
KW - Adsorption
KW - Decoration
KW - DFT
KW - Heterostructures
KW - Phosgene
UR - http://www.scopus.com/inward/record.url?scp=85183979269&partnerID=8YFLogxK
U2 - 10.1016/j.comptc.2024.114495
DO - 10.1016/j.comptc.2024.114495
M3 - Article
AN - SCOPUS:85183979269
SN - 2210-271X
VL - 1233
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
M1 - 114495
ER -