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

Sensors and Actuators, B: Chemical

Volumn 220, Issue , 2015, Pages 641-651

  Rad, Ali Shokuhi ^a   Nasimi, Nazanin ^a   Jafari, Maryam ^a   Shabestari, Dorsa Sadeghi ^b   Gerami, Elahe ^a  

^a ISLAMIC AZAD UNIVERSITY   (Iran)

^b ISLAMIC AZAD UNIVERSITY   (Iran)

Author keywords

Ab initio; B3LYP; DFT; Gas sensor; Polypyrrole

Indexed keywords

CALCULATIONS; CARBON DIOXIDE; CHEMICAL BONDS; CHEMICAL SENSORS; ELECTRONIC PROPERTIES; FOOD PRODUCTS; GAS DETECTORS; POLYPYRROLES;

AB INITIO; B3LYP; DENSITY FUNCTIONAL THEORY STUDIES; DENSITY OF STATE; ENERGETIC AND ELECTRONIC PROPERTIES; HOMO AND LUMO ENERGIES; INTERACTION ENERGIES; NATURAL BOND ORBITAL;

DENSITY FUNCTIONAL THEORY;

EID: 84934918710     PISSN: 09254005     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.snb.2015.06.019     Document Type: Article

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