Journal ArticleDOI
Theoretical insight of polypyrrole ammonia gas sensor
Habib Ullah,Khurshid Ayub,Zakir Ullah,Muhammad Hanif,Raziq Nawaz,Anwar-ul-Haq Ali Shah,Salma Bilal +6 more
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TLDR
In this paper, the response mechanism of polypyrrole towards ammonia as sensor was investigated theoretically, and the calculated properties were extrapolated for the polymer (polypyrole) through 2nd order polynomial fit.About:
This article is published in Synthetic Metals.The article was published on 2013-05-15. It has received 101 citations till now. The article focuses on the topics: HOMO/LUMO & Band gap.read more
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A comparative density functional theory study of guanine chemisorption on Al12N12, Al12P12, B12N12, and B12P12 nano-cages
Ali Shokuhi Rad,Khurshid Ayub +1 more
TL;DR: In this article, density functional theory (DFT) calculations have been performed for adsorption of guanine (a nucleobase) on the surface of Al12N12 (AlN), Al12P12(AlP), B12N 12 (BN), and B12P 12 (BP) nano-cages.
Journal ArticleDOI
Doping and Dedoping Processes of Polypyrrole: DFT Study with Hybrid Functionals
TL;DR: In this paper, a second-order polynomial fit was applied to the polypyrrole (PPy) to investigate the tunable nature of the dedoping process and the calculated theoretical data showed strong correlation with the recent experimental reports.
Journal ArticleDOI
Molecular and Electronic Structure Elucidation of Polypyrrole Gas Sensors
Salma Bibi,Habib Ullah,Shah Masood Ahmad,Anwar-ul-Haq Ali Shah,Salma Bilal,Asif Ali Tahir,Khurshid Ayub +6 more
TL;DR: In this article, the sensitivity and selectivity of polypyrrole (PPy) toward NH3, CO2, and CO have been studied at density functional theory (DFT).
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Ab-initio study of interaction of some atmospheric gases (SO2, NH3, H2O, CO, CH4 and CO2) with polypyrrole (3PPy) gas sensor: DFT calculations
TL;DR: In this paper, the authors used density functional theory studies (DFT) in terms of energetic and electronic properties to assess the aptitude of polypyrrole fragment (3PPy) as a gas sensor toward SO 2, NH 3, H 2 O, CO, CH 4 and CO 2.
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Polypyrrole/TiO2 composites for the application of photocatalysis
TL;DR: In this paper, a density functional theory (DFT) study of polypyrrole-TiO 2 composites has been carried out to explore their optical, electronic and charge transfer properties for the development of an efficient photocatalyst.
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Journal ArticleDOI
Density Functional Theory of Electronic Structure
TL;DR: In this article, the current status and trends of approximation methods (local density and generalized gradient approximations, hybrid methods) and the new light which density functional theory has been shedding on important concepts like electronegativity, hardness, and chemical reactivity index are discussed.
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Ammonia sensors and their applications - a review
TL;DR: In this article, a survey of sensors and sensor systems for gaseous ammonia is presented, where the authors present different application areas for ammonia sensors or measurement systems and different techniques available for making selective ammonia sensing devices.
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Gas Sensors Based on Conducting Polymers
Hua Bai,Gaoquan Shi +1 more
TL;DR: In this article, a review of gas sensors fabricated by using conducting polymers such as polyaniline (PAni), polypyrrole (PPy) and poly (3,4-ethylenedioxythiophene) (PEDOT) as the active layers has been reviewed.
Journal ArticleDOI
Cross-reactive chemical sensor arrays.
Keith J. Albert,Nathan S. Lewis,Caroline L. Schauer,Gregory A. Sotzing,Shannon E. Stitzel,Thomas P. Vaid,David R. Walt +6 more
TL;DR: Conventional approaches to chemical sensors have traditionally made use of a “lock-and-key” design, wherein a specific receptor is synthesized in order to strongly and highly selectively bind the analyte of interest.
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Polymers in sensor applications
TL;DR: The role of polymers as gas sensors, pH sensors, ion-selective sensors, humidity sensors, biosensor devices, etc., are reviewed and discussed in this article, and current trends in sensor research and also challenges in future sensor research are discussed.