Fig. 3 | Scientific Reports

Fig. 3

From: Exploring an n-type conducting polymer (BBL) as a potential gas sensing material for NH3 and H2S detection

Fig. 3

(a) DFT calculated adsorption energies (\(E_{ads}\)) of different adsorption sites for BBL-H\(_{2}\)S system and comparison with MD calculated \(E_{ads}\), (b) adsorption sites considered on top of different rings present in a BBL polymer chain, (c) different adsorption sites considered on the sides of a stack consist of two BBL polymer chains and (d) DFT calculated adsorption energies (\(E_{ads}\)) of different adsorption sites for BBL-NH\(_{3}\) system and comparison with MD calculated \(E_{ads}\)

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