Efficient H2 gas sensor based on 2D SnO2 disks: experimental and theoretical studies

A Umar, HY Ammar, R Kumar, T Almas… - International Journal of …, 2020‏ - Elsevier
Abstract 2D SnO 2 disks with excellent purity and crystallinity were synthesized through a
low cost, facile hydrothermal process and were characterized in terms of their …

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) do** as well as the 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) …

DFT-D3 and TD-DFT Studies of the Adsorption and Sensing Behavior of Mn-Phthalocyanine toward NH3, PH3, and AsH3 Molecules

HM Badran, KM Eid, HO Al-Nadary, HY Ammar - Molecules, 2024‏ - mdpi.com
This study employs density functional theory (DFT) calculations at the B3LYP/6-311+ g (d, p)
level to investigate the interaction of XH3 gases (X= N, P, As) with the Mn-phthalocyanine …

Square disks‐based crossed architectures of SnO2 for ethanol gas sensing applications—An experimental and theoretical investigation

A Umar, HY Ammar, R Kumar, AA Ibrahim… - Sensors and Actuators B …, 2020‏ - Elsevier
A facile synthesis and characterization of square disks‐based crossed architectures of SnO
2 are reported in this paper. The prepared crossed architectures of SnO 2 were analyzed by …

A DFT study on the effect of the external electric field on ammonia interaction with boron nitride nano-cage

HM Badran, KM Eid, HY Ammar - Journal of Physics and Chemistry of …, 2020‏ - Elsevier
The interaction between ammonia gas (NH 3) and boron nitride nano-cage (B 12 N 12) have
been investigated under the effect of the surrounding media as well as the presence of …

Urchin like CuO hollow microspheres for selective high response ethanol sensor application: Experimental and theoretical studies

A Umar, AA Ibrahim, HY Ammar, UT Nakate… - Ceramics …, 2021‏ - Elsevier
Herein, the synthesis, characterizations and gas sensor application of nano-textured urchin
like CuO hollow microspheres (HM) were reported. The detailed characterizations confirmed …

[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 …

Butadiyne-linked porphyrin nanoring as a highly selective O2 gas sensor: A fast response hybrid sensor

S Arshadi, F Abdolahzadeh, E Vessally - Journal of Molecular Graphics …, 2023‏ - Elsevier
The butadiyne-linked six-metalloporphyrin nanoring (Mg 6-P 6) and it's complex with a
hexapyridyl template, Mg 6-P 6· T 6 have a great potential for employment in future …

Interaction and detection of formaldehyde on pristine and doped boron nitride nano-cage: DFT calculations

HY Ammar, KM Eid, HM Badran - Materials Today Communications, 2020‏ - Elsevier
The density functional theory (DFT) at B3LYP/6− 31 g (d) level of calculations is utilized to
examine the effect of do** and co-do** as well as CH 2 O adsorption on the structural …