Theoretical studies with B12N12 as a toxic gas sensor: a review

ALP Silva, N de Sousa Sousa… - Journal of Nanoparticle …, 2023 - Springer
This systematic review presents an overview, from 2011 to 2022, of how pure B12N12 and
B12N12-modified nanocages have been used to detect toxic gases from studies based on …

Mg12O12 and Be12O12 Nanocages as Sorbents and Sensors for H2S and SO2 Gases: A Theoretical Approach

HM Badran, KM Eid, S Baskoutas, HY Ammar - Nanomaterials, 2022 - mdpi.com
Theoretical calculations based on the Density Functional Theory (DFT) have been
performed to investigate the interaction of H2S as well SO2 gaseous molecules at the …

TM-doped B12N12 nano-cage (TM= Mn, Fe) as a sensor for CO, NO, and NH3 gases: A DFT and TD-DFT study

HY Ammar, HM Badran, KM Eid - Materials Today Communications, 2020 - Elsevier
Abstract The DFT-D3 and TD-DFT calculations at B3lyp/6-311+ g (d) level of the theory have
been employed to study the impact of TM (TM= Mn, Fe) doping as well as the adsorption of …

Putrescine adsorption on pristine and Cu-decorated B12N12 nanocages: A density functional theory study

ALP Silva, ACA Silva, JJGV Júnior - Computational and Theoretical …, 2022 - Elsevier
Putrescine (Put) adsorption on pure B 12 N 12 and Cu-decorated (Cu–B 12 N 12)
nanocages was evaluated using density functional theory (DFT) calculations. Adsorption of …

[HTML][HTML] DFT and TD-DFT studies of halogens adsorption on cobalt-doped porphyrin: Effect of the external electric field

HM Badran, KM Eid, HY Ammar - Results in Physics, 2021 - Elsevier
Abstract DFT and TD-DFT calculations are employed to examine the adsorption of halogen
atoms (F, Cl, and Br) and molecules (F 2, Cl 2, and Br 2) on cobalt-doped porphyrin (CoP) …

Cefalexin adsorption on the surface of pristine and Al-doped boron nitride nanocages (B12N12 and AlB11N12): A theoretical study

MRJ Sarvestani, SA Vahed, R Ahmadi - South African Journal of …, 2024 - journals.co.za
In this study, the capability of pristine and Al-doped BN nanocages (B12N12 and AlB11N12)
as sensor and adsorbent for the detection and removal of cefalexin antibiotic as an …

[HTML][HTML] Structure design and mechanism study of Sc@ P10C12M2 catalysts for methanol dehydrogenation to methyl formate

W Wang, RP Ren, YK Lv - Arabian Journal of Chemistry, 2024 - Elsevier
Abstract The Sc@ P 10 C 12 M 2 catalysts were first constructed and utilized for methanol
conversion reaction. In this work, DFT-D3 calculations were employed to investigate the …

MB11N12 (M = Fe–Zn) Nanocages for Cyanogen Chloride Detection: A DFT Study

ALP Silva, JJG Varela Júnior - Journal of Inorganic and Organometallic …, 2024 - Springer
The development of sensors for hazardous gases based on metal-modified B12N12
nanocages has attracted the attention of researchers. In this theoretical study, the …

[HTML][HTML] TM-doped Mg12O12 nano-cages for hydrogen storage applications: Theoretical study

HY Ammar, KM Eid, HM Badran - Results in Physics, 2022 - Elsevier
Abstract DFT calculations at B3LYP/6–31 g (d, p) with the D3 version of Grimme's dispersion
are performed to investigate the application of TM-encapsulated Mg 12 O 12 nano-cages …

M-Encapsulated Be12O12 Nano-Cage (M = K, Mn, or Cu) for CH2O Sensing Applications: A Theoretical Study

HO Al-Nadary, KM Eid, HM Badran, HY Ammar - Nanomaterials, 2023 - mdpi.com
DFT and TD-DFT studies of B3LYP/6–31 g (d, p) with the D2 version of Grimme's dispersion
are used to examine the adsorption of a CH2O molecule on Be12O12 and MBe12O12 nano …