An ab initio study of sensing applications of MoB2 monolayer: a potential gas sensor

2019 ◽  
Vol 21 (8) ◽  
pp. 4633-4640 ◽  
Author(s):  
Amreen Bano ◽  
Jyoti Krishna ◽  
Devendra K. Pandey ◽  
N. K. Gaur
Keyword(s):  
Ab Initio ◽  
Gas Sensor ◽  
Recovery Time ◽  
Ab Initio Study ◽  
Fast Recovery ◽  
Sensing Applications

Theoretically studied MoB2 monolayer detects NO2 gas with fast recovery time.

Ab-initio study of interaction of some atmospheric gases (SO2, NH3, H2O, CO, CH4 and CO2) with polypyrrole (3PPy) gas sensor: DFT calculations

2015 ◽  
Vol 220 ◽  
pp. 641-651 ◽  
Author(s):  
Ali Shokuhi Rad ◽  
Nazanin Nasimi ◽  
Maryam Jafari ◽  
Dorsa Sadeghi Shabestari ◽  
Elahe Gerami
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Gas Sensor ◽  
Ab Initio Study ◽  
Atmospheric Gases

Ab initio study of CNT NO2 gas sensor

2004 ◽  
Vol 387 (4-6) ◽  
pp. 271-276 ◽  
Author(s):  
Shu Peng ◽  
Kyeongjae Cho ◽  
Pengfei Qi ◽  
Hongjie Dai
Keyword(s):  
Ab Initio ◽  
Gas Sensor ◽  
Ab Initio Study ◽  
No2 Gas Sensor

NITROGEN DIOXIDE GAS SENSOR BASED ON COBALT AND NICKEL PHTHALOCYANINE WORKING AT ROOM TEMPERATURE

2011 ◽  
Vol 25 (31) ◽  
pp. 4190-4193
Author(s):  
A. M. DATIR ◽  
V. S. GHOLE ◽  
PANKAJ KOINKAR ◽  
S. D. CHAKANE
Keyword(s):  
Gas Sensor ◽  
Recovery Time ◽  
Room Temperature ◽  
Gas Sensing ◽  
Chemical Route ◽  
Nickel Phthalocyanine ◽  
Sensing Applications ◽  
Uv Visible ◽  
Pellet Form ◽  
Cobalt And Nickel

Cobalt and Nickel Phthalocyanines ( CoPc , NiPc ) were synthesised by chemical route. Phthalocyanines (Pcs) were characterized by different techniques such as, XRD, UV Visible, and FTIR. Samples in the pellet form were prepared for gas sensing applications. The effect of NO 2 at different concentrations in air at room temperature on the electrical conductivity of CoPc and NiPc has been studied. Sensitivity, response time and recovery time of sensors for different NO 2 concentrations were studied. The comparison of these materials as NO 2 gas sensor is discussed in this research paper.

An ab initio study of Se-reacted GaAs(0 0 1) surfaces

1998 ◽  
Vol 184-185 (1-2) ◽  
pp. 80-84 ◽  
Author(s):  
W Faschinger
Keyword(s):  
Ab Initio ◽  
Ab Initio Study

Carrier Transport in 2-D Materials: an Ab Initio Study

2019 ◽  
Author(s):  
Mathieu Luisier ◽  
Aron Szabo ◽  
Cedric Klinkert ◽  
Christian Stieger ◽  
Martin Rau ◽  
...  
Keyword(s):  
Ab Initio ◽  
Carrier Transport ◽  
Ab Initio Study

Ion solvation by dipolar aprotic solvents. An ab initio study

1987 ◽  
Vol 52 (1) ◽  
pp. 6-13 ◽  
Author(s):  
Petr Kyselka ◽  
Zdeněk Havlas ◽  
Ivo Sláma
Keyword(s):  
Ab Initio ◽  
Geometry Optimization ◽  
Molecular Structures ◽  
Dimethyl Sulphoxide ◽  
Ion Solvation ◽  
Interaction Energies ◽  
Ab Initio Study ◽  
Solvation Energies ◽  
Dipolar Aprotic Solvents ◽  
Complete Geometry Optimization

The paper deals with the solvation of Li+, Be2+, Na+, Mg2+, and Al3+ ions in dimethyl sulphoxide, dimethylformamide, acetonitrile, and water. The ab initio quantum chemical method was used to calculate the solvation energies, molecular structures, and charge distributions for the complexes water···ion, acetonitrile···ion, dimethyl sulphoxide···ion, and dimethylformamide···ion. The interaction energies were corrected for the superposition error. Complete geometry optimization was performed for the complex water···ion. Some generalizations are made on the basis of the results obtained.

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