Adsorption configuration, electronic structure and spectra of the harmful NH3, NO, and NO2 molecules on a bilayer boron cluster

Materials Today Communications, Journal Year: 2024, Volume and Issue: 40, P. 109778 - 109778

Published: July 6, 2024

Language: Английский

---

The adsorption of CO and CO2 gases on (6,4) and (7,7) AlN nanotubes for enhanced sensor applications: A DFT approach

Results in Chemistry, Journal Year: 2024, Volume and Issue: 9, P. 101672 - 101672

Published: July 1, 2024

We perform total energy and electronic structure calculations to analyse the adsorption of Carbon dioxide monoxide molecules on Si-doped single-walled aluminium nitride nanotubes (AlNNTs) (7,7) (6,4) chirality using local density approximation (LDA) in framework functional theory (DFT). The results reveal that doped Si-(7,7) AlNNT system show highest sensing potential approximately 80% gas for both CO2 CO. However, Si-(6,4) indicates a recovery time 1.68 sec, 6-fold better compared with Si-(7,7). find pristine adsorbs gases longer times, making it unsuitable as sensor suggest strong bonding exist between them difficult dissociate. These findings demonstrate application highly effective detecting CO greenhouse paving way development advance technologies at nanoscale.

Language: Английский

---

MgTe for efficient adsorption of lithium-ion battery fault gases (H2, CO, and CO2) and failure risk index calculation: a DFT computational study

Surfaces and Interfaces, Journal Year: 2024, Volume and Issue: 53, P. 104995 - 104995

Published: Aug. 25, 2024

Language: Английский

---

The anisotropy of molybdenite planes: Analysis based on the adsorption behaviors of reagent and H2O

Results in Physics, Journal Year: 2024, Volume and Issue: 65, P. 107996 - 107996

Published: Sept. 27, 2024

Language: Английский

---