Investigating the effect of structural antisite defects on the adsorption and detection of ozone gas by AlP nanotubes.

Autor: Kadhim, Mustafa M., Rheima, Ahmed Mahdi, Shadhar, Mohanad Hatem, Saleh, Zuhra Muter, Ahmed, Badie A., Najm, Zainab Mohsen, Al Mashhadani, Zuhair I.
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Zdroj: Structural Chemistry; Aug2023, Vol. 34 Issue 4, p1497-1505, 9p
Abstrakt: The density functional B3LYP was exploited in order to scrutinize the impact of antisite defects on the sensing capability of an AlP nanotube (AlP-NT) in detecting the gas O3. Due to the low adsorption energy (Ead = − 7.4 kcal/mol), O3 had a weak interaction with the pure and the P-antisite AlP-NT (DP). Therefore, it is not possible to use the pure AlP-NT and DP as sensors. However, there was a substantial increase in tube reactivity and sensitivity when O3 approached the Al-antisite defected AlP-NT (DAl). Its adsorption released an energy of − 24.3 kcal/mol. There is a reduction in the energy gap of the HOMO–LUMO of DAl from 2.25 to 1.41 eV (~ − 37.3%) when O3 is adsorbed. Therefore, we found that DAl as adsorbate increases its sensitivity much more than the DP and pure AlP-NT examined in this work. The computed recovery time for the DAl was 50.9 s, which is short. The theoretical results of the current study can provide further insights into the practical applications of AlP nanostructures. [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index
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