Ab-Initio Study of Physisorption of Hydrogen Cyanide on 2PANI: a Model for Polyaniline Gas Sensor

Rad, Ali Shokuhi; Esfahanian, Mehri; Ganjian, Etesam; Tayebi, Habib‐Allah

doi:10.1515/zpch-2015-0645

Cited by 13 publications

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“…Similarly, DOS spectra indicate the generation of new states, which are responsible for decrease in E g . [ 51 ] The HOMO and LUMO orbitals in GDY are located at −7.71 and −0.68 eV, respectively. The energy gap ( E g ) in isolated GDY is 7.03 eV, which is well consistent with the literature.…”

Section: Resultsmentioning

confidence: 99%

Sensing of toxic Lewisite (L₁, L₂, and L₃) molecules by graphdiyne nanoflake using density functional theory calculations and quantum theory of atoms in molecule analysis

Khan

Sajid

Ayub

et al. 2020

J of Physical Organic Chem

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Promising sensor applications of graphdiyne for various gases and toxic molecules have extensively been studied; however, similar studies for the detection of chemical warfare agents (CWA) are not reported. Here, we report the adsorption of Lewisites (L1, L2, and L3), on graphdiyne nanoflake (GDY) using density functional theory (DFT) ωB97XD/6‐31+G (d,p) method. Our results show that Lewisite molecules are preferably physiosorbed at the triangular portion of GDY nanoflake. In particular, the binding of L3 (3‐chlorovinyl arsine) on GDY nanoflake is thermodynamically favorable than L1 (1‐chlorovinylarsonous dichloride) and L2 (2‐chlorovinylarsonous chloride). Symmetry adopted perturbation theory (SAPT0) analysis reveals that the least contribution of repulsive exchange component is present in case of L2@GDY complex. Further, the smallest HOMO‐LUMO energy gap, appreciable charge transfer (NBO), and largest red shift in ultraviolet‐visible (UV‐Vis) spectrum are also in accord with the higher %sensitivity of graphdiyne toward L2. Quantum theory of atom in molecule (QTAIM) analysis is performed to get insight into the noncovalent interactions. Therefore, it is predicted that the sensitivity of GDY nanoflake is potentially high for Lewisite especially for L2.

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Section: Resultsmentioning

confidence: 99%

Sensing of toxic Lewisite (L₁, L₂, and L₃) molecules by graphdiyne nanoflake using density functional theory calculations and quantum theory of atoms in molecule analysis

Khan

Sajid

Ayub

et al. 2020

J of Physical Organic Chem

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“…Computational chemistry has been very helpful to explain sensing related behavior. 38,39 The objective of this study is to gain insight of details gained through experimental data. The charge redistribution within the conducting polymer material makes the basis of functioning as sensor.…”

Section: Introductionmentioning

confidence: 99%

“…Some of the changes are better explained theoretically than experimentally. Computational chemistry has been very helpful to explain sensing related behavior 38,39 …”

Section: Introductionmentioning

confidence: 99%

Comparative study on sensing abilities of polyaniline and graphene polyaniline composite sensors toward methylamine and ammonia

Farooqi

Ashraf

Farooq

et al. 2020

Polymers for Advanced Techs

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Graphene composite of polyaniline (PANI) emeraldine salt is systematically studied to explain its experimentally observed enhanced sensitivity for methylamine and ammonia as compared with simple PANI emeraldine salt conducting polymer sensor. The interaction behavior is studied with M062X method of density functional theory. Optimization of geometries, calculation of interaction energies, and natural bond orbital charge analyses are performed to study and explain the sensing behavior. Charge analysis is performed to know the magnitude and direction of electronic charge flow during sensing phenomenon. Frontier orbitals interaction theory is used to compare the strength of interaction of analytes with simple and composite sensors. The selectivity of both sensors toward analytes is also verified using the same theory. Absorption behavior of simple and composite sensors against incident electromagnetic radiations is also studied before and after sensing. Non-covalent interaction analysis is performed to identify and distinguish different types of attractive and repulsive forces present within addition products. It is concluded that graphene composited PANI sensor shows greater sensitivity toward considered analytes as compared with PANI emeraldine salt sensor and this outcome is in agreement with reported results based on experimental observations. The better efficiency of composite sensor is due to direct interaction of analytes with graphene in addition to their interaction with PANI conducting polymer.

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Comparative investigation of sensor application of polypyrrole for gaseous analytes

Sajid

Mahmood

et al. 2019

J of Physical Organic Chem

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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: NH3, CO2, CO, N2H4, HCN, H2O2, H2S, CH4, CH3OH, SO2, SO3, and H2O. 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‐N2H4 followed by nPy‐SO2/SO3 complexes. However, the interaction energy, charge transfer, FMO analysis, density‐of‐states, and electronic transitions envision the highest response toward SO2 and SO3. Surprisingly, the electronic properties of N2H4 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 SO2 and SO3.

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Ab-Initio Study of Physisorption of Hydrogen Cyanide on 2PANI: a Model for Polyaniline Gas Sensor

Cited by 13 publications

References 0 publications

Sensing of toxic Lewisite (L₁, L₂, and L₃) molecules by graphdiyne nanoflake using density functional theory calculations and quantum theory of atoms in molecule analysis

Sensing of toxic Lewisite (L₁, L₂, and L₃) molecules by graphdiyne nanoflake using density functional theory calculations and quantum theory of atoms in molecule analysis

Comparative study on sensing abilities of polyaniline and graphene polyaniline composite sensors toward methylamine and ammonia

Comparative investigation of sensor application of polypyrrole for gaseous analytes

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Ab-Initio Study of Physisorption of Hydrogen Cyanide on 2PANI: a Model for Polyaniline Gas Sensor

Cited by 13 publications

References 0 publications

Sensing of toxic Lewisite (L1, L2, and L3) molecules by graphdiyne nanoflake using density functional theory calculations and quantum theory of atoms in molecule analysis

Sensing of toxic Lewisite (L1, L2, and L3) molecules by graphdiyne nanoflake using density functional theory calculations and quantum theory of atoms in molecule analysis

Comparative study on sensing abilities of polyaniline and graphene polyaniline composite sensors toward methylamine and ammonia

Comparative investigation of sensor application of polypyrrole for gaseous analytes

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Sensing of toxic Lewisite (L₁, L₂, and L₃) molecules by graphdiyne nanoflake using density functional theory calculations and quantum theory of atoms in molecule analysis

Sensing of toxic Lewisite (L₁, L₂, and L₃) molecules by graphdiyne nanoflake using density functional theory calculations and quantum theory of atoms in molecule analysis