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Comparative investigation of sensor application of polypyrrole for gaseous analytes
Author(s) -
Sajid Hasnain,
Mahmood Tariq,
Mahmood Mian H.R.,
Ayub Khurshid
Publication year - 2019
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.3960
Subject(s) - polypyrrole , chemistry , conductive polymer , selectivity , polymer , electronic structure , chemical physics , computational chemistry , organic chemistry , polymerization , catalysis
Conducting organic polymers (COPs) are excellent candidates for sensor application. Polypyrrole is much superior in this regard than other COPs. A few studies indicate the potential of polypyrrole for some specific analytes; however, global picture of sensitivity and selectivity of polypyrrole sensor for various common analytes remains unclear. Here, we present first comprehensive study of polypyrrole sensors for various analytes: NH 3 , CO 2 , CO, N 2 H 4 , HCN, H 2 O 2 , H 2 S, CH 4 , CH 3 OH, SO 2 , SO 3 , and H 2 O. Geometric, thermodynamic, and electronic properties are calculated for infinite polymer to realize the sensor application of polypyrrole. The strongest interaction energy is observed for nPy‐N 2 H 4 followed by nPy‐SO 2 /SO 3 complexes. However, the interaction energy, charge transfer, FMO analysis, density‐of‐states, and electronic transitions envision the highest response toward SO 2 and SO 3 . Surprisingly, the electronic properties of N 2 H 4 complexes show quite opposite behavior than interaction energy. The uneven behavior of electronic properties for hydrazine is due to the interaction from two different sites which decreases the charge transfer. The excellent geometric and electronic properties related to the oxides of sulfur reveal that polypyrrole is highly selective toward SO 2 and SO 3 .