Title: Adsorption of gaseous air pollutants over Ti-doped ZGNR structures: a DFT study

Authors: Ritwik Vatsyayan; Rajan Singh; Roy Paily

Addresses: Department of Electronics and Electrical Engineering, IIT-Guwahati, Guwahati, Assam-781039, India ' Department of Electronics and Electrical Engineering, IIT-Guwahati, Guwahati, Assam-781039, India ' Department of Electronics and Electrical Engineering; Centre for Nanotechnology, IIT-Guwahati, Guwahati, Assam-781039, India

Abstract: In this study, we employed the density functional theory (DFT) to study the interactions between gaseous air pollutants, including di-atomic (CO and NO), tri-atomic (CO₂ and HCN), and poly-atomic (HCHO and COCl₂) species, and Ti-doped zigzag graphene nanoribbon (ZGNR) structures. During this, two types of doped structures are considered, i.e., SV-ZGNR in which Ti replaces one carbon atom and DV-ZGNR, in which Ti atom replaces two adjacent carbon atoms. All gases under consideration are observed to exhibit significant adsorption energy over doped ZGNR except COCl₂ for which a catalytic dissociation is observed. Our results indicate that doped ZGNR is better for CO, NO, and HCHO adsorption as compared to that for reported doped graphene sheet. Also, DV-ZGNR is preferred over SV-ZGNR in terms of adsorption. Moreover, due to the adsorption, changes in the density of states are observed which confirms that the Ti-doped ZGNR has potential to be used as the sensing platform for these gases.

Keywords: CO; NO; CO₂; HCN; HCHO; COCl₂; adsorption; Ti-doped ZGNR; density functional theory; nanoparticles.

DOI: 10.1504/IJNP.2018.092674

International Journal of Nanoparticles, 2018 Vol.10 No.1/2, pp.35 - 57

Received: 01 Jun 2017
Accepted: 05 Aug 2017
Published online: 27 Jun 2018 *

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