Experimental and Density functional theory Computational Studies on Highly Sensitive Ethanol Gas Sensor Based on Au-Decorated ZnO Nanoparticles

2021 ◽  
pp. 139014
Author(s):  
A. Mahdlou Eyvaraghi ◽  
E. Mohammadi ◽  
N. Manavizadeh ◽  
E. Nadimi ◽  
L. Ma'mani ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Gas Sensor ◽  
Zno Nanoparticles ◽  
Density Functional ◽  
Computational Studies ◽  
Functional Theory ◽  
Highly Sensitive

An innovative gas sensor system designed from a sensitive nanostructured ZnO for the selective detection of SOx molecules: a density functional theory study

2017 ◽  
Vol 41 (21) ◽  
pp. 12569-12580 ◽  
Author(s):  
Amirali Abbasi ◽  
Jaber Jahanbin Sardroodi
Keyword(s):  
Density Functional Theory ◽  
Gas Sensor ◽  
Zno Nanoparticles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Selective Detection ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Adsorption Behaviors ◽  
Doped Zno

The adsorption behaviors of SOx molecules on pristine and N-doped ZnO nanoparticles were investigated using density functional theory calculations (DFT).

Density functional theory study of Cu-doped BNNT as highly sensitive and selective gas sensor for carbon monoxide

2020 ◽  
Vol 32 (7) ◽  
pp. 075502
Author(s):  
Guohong Fan ◽  
Xiaohua Wang ◽  
Xianxian Tu ◽  
Hong Xu ◽  
Qi Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Gas Sensor ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Highly Sensitive

scholarly journals Experimental and Computational Studies on N-alkylation Reaction of N-Benzoyl 5-(Aminomethyl)Tetrazole

Chemistry ◽  
2021 ◽  
Vol 3 (3) ◽  
pp. 704-713
Author(s):  
Younas Aouine ◽  
Aaziz Jmiai ◽  
Anouar Alami ◽  
Abdallah El Asri ◽  
Souad El Issami ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nmr Spectroscopy ◽  
Density Functional ◽  
Computational Study ◽  
Benzyl Bromide ◽  
13C Nmr Spectroscopy ◽  
Alkylation Reaction ◽  
Computational Studies ◽  
Functional Theory ◽  
1H And 13C Nmr

The N-alkylation reaction of N-benzoyl 5-(aminomethyl)tetrazole (5-AMT) with benzyl bromide was carried out in the presence of K2CO3 as a base. Two separable regioisomers were obtained, thus their purification led to determine the proportion of each of them, and their structures were attributed essentially based on 1H and 13C NMR spectroscopy in addition to the elemental analysis and MS data. In order to confirm the results obtained at the synthesis level, a computational study was carried out by application of density functional theory (DFT) using the Becke three-parameter hybrid exchange functional and the Lee-Yang-Parr correlation functional (B3LYP).

Ca12O12 nanocluster as highly sensitive material for the detection of hazardous mustard gas: Density-functional theory

2021 ◽  
pp. 109174
Author(s):  
Rudi Kartika ◽  
Forat H. Alsultany ◽  
Abduladheem Turki Jalil ◽  
Mustafa Z. Mahmoud ◽  
Mohammed N. Fenjan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Mustard Gas ◽  
Sensitive Material ◽  
Functional Theory ◽  
Gas Density ◽  
Highly Sensitive

Computational studies on the interactions of glycine amino acid with graphene, h-BN and h-SiC monolayers

2017 ◽  
Vol 19 (3) ◽  
pp. 1896-1908 ◽  
Author(s):  
H. Tavassoli Larijani ◽  
M. Jahanshahi ◽  
M. Darvish Ganji ◽  
M. H. Kiani
Keyword(s):  
Density Functional Theory ◽  
Silicon Carbide ◽  
Amino Acid ◽  
Boron Nitride ◽  
Dft Calculations ◽  
Density Functional ◽  
Computational Studies ◽  
Functional Theory ◽  
Zwitterionic Form ◽  
Hexagonal Sheets

In the present work, the adsorption of glycine amino acid and its zwitterionic form onto three different hexagonal sheets, namely graphene, boron-nitride (h-BN) and silicon carbide (h-SiC), has been investigated within the framework of density functional theory (DFT) calculations.

Low-dimensional HfS2 as SO2 adsorbent and gas sensor: Effect of water and sulfur vacancies

2021 ◽  
Author(s):  
Amina Bouheddadj ◽  
Tarik Ouahrani ◽  
Gbèdodé Wilfried KANNHOUNON ◽  
Boufatah Reda ◽  
Sumeya Bedrane ◽  
...  
Keyword(s):  
Climate Change ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Gas Sensor ◽  
First Principles ◽  
Density Functional ◽  
Two Dimensional ◽  
Functional Theory ◽  
Sensor Effect ◽  
Low Dimensional

First-principles based on density functional theory (DFT) calculations were performed to investigate the interaction of two-dimensional (2D) HfS2 with SO2, a harmful gas with implications for climate change. In particular,...

Insights from the computational studies on the oxidized as-isolated state of [NiFeSe] hydrogenase from D. vulgaris Hildenborough

2015 ◽  
Vol 17 (32) ◽  
pp. 20677-20686 ◽  
Author(s):  
Swaminathan Angeline Vedha ◽  
Gunasekaran Velmurugan ◽  
Rajangam Jagadeesan ◽  
Ponnambalam Venuvanalingam
Keyword(s):  
Density Functional Theory ◽  
Active Site ◽  
Density Functional ◽  
Computational Studies ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Site Structure ◽  
Active Site Structure

A density functional theory study of the active site structure and features of the oxygen tolerant [NiFeSe] Hase in the oxidized as-isolated state of the enzyme D. vulgaris Hildenborough (DvH) is reported here.

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