Evaluation and selection of sensing materials for carbon dioxide (CO2) sensor by molecular modeling

Journal article (2011)

Authors

X.P. Chen

C.K.Y. Wong

C.A. Yuan

G.Q. Zhang

Department

Microelectronics () (TU Delft)

DOI: https://doi.org/doi:10.1016/j.proeng.2011.12.094

Molecular modeling Polyaniline CO2 sensor Grennhouse

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http://resolver.tudelft.nl/uuid:cfb18caf-3625-4d87-82ce-5fc2132b2cd1

Published Date

04-09-2011

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Source:

Procedia Engineering, 25, 2011

Faculty

Electrical Engineering, Mathematics and Computer Science

Department

Microelectronics

Abstract

We report a molecular modeling study to evaluate and select conducting polymers (CPs) as the sensing materials of carbon dioxide (CO2) sensor. The interaction between polymer and gas and the adsorption of the gas molecules in the polymer matrix are investigated. Polymers considered for this work include emeraldine base polyaniline (EB–PANI) and unprotonated sodium polyaniline salt (NaSPANI) with sulfur to nitrogen ratio (S/N) of 0.4, 0.5 and 0.6. Gases studied include CO2, humidity (H2O) and carbonic acid (H2CO3). The interaction energies of polymer-gas and the loading number of the analytes predict that the NaSPAN is more suitable for CO2 sensing than the EB–PANI.

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