A DFT study on effective detection of ClCN gas by functionalized, decorated, and doped nanocone strategies

Anjan Kumar; M I Sayyed; Michael M Sabugaa; Mohammed Al-Bahrani; Shilpa Sharma; Mohamed J Saadh

doi:10.1039/d3ra01231j

A DFT study on effective detection of ClCN gas by functionalized, decorated, and doped nanocone strategies

RSC Adv. 2023 Apr 24;13(18):12554-12571. doi: 10.1039/d3ra01231j. eCollection 2023 Apr 17.

Authors

Anjan Kumar¹, M I Sayyed^{2

3}, Michael M Sabugaa⁴, Mohammed Al-Bahrani⁵, Shilpa Sharma⁶, Mohamed J Saadh^{7

8}

Affiliations

¹ Nanotechnology Laboratory, GLA University Mathura-281406 India.
² Department of Physics, Faculty of Science, Isra University Amman 11622 Jordan.
³ Department of Nuclear Medicine Research, Institute for Research and Medical Consultations (IRMC), Imam Abdulrahman bin Faisal University (IAU) PO Box 1982 Dammam 31441 Saudi Arabia.
⁴ Department of Electronics Engineering, Agusan del Sur State College of Agriculture and Technology Philippines.
⁵ Chemical Engineering and Petroleum Industries Department, Al-Mustaqbal University College Babylon 51001 Iraq.
⁶ Department: Chemistry, Bhilai Institute of Technology Raipur India.
⁷ Faculty of Pharmacy, Middle East University Amman Jordan mjsaadh@yahoo.com.
⁸ Applied Science Research Center, Applied Science Private University Amman Jordan.

Abstract

Density Functional Theory (DFT) was employed to investigate the interaction between cyanogen chloride (ClCN) and the surface of a carbon nanocone (CNC). The findings of this research revealed that pristine CNC is not an ideal material to detect ClCN gas due to its minimal alterations in electronic properties. In order to enhance the properties of carbon nanocones, multiple methods were implemented. These included functionalizing the nanocones with pyridinol (Pyr) and pyridinol oxide (PyrO) as well as decorating them with metals such as boron (B), aluminium (Al) and gallium (Ga). Additionally, the nanocones were also doped with the same third-group metal (B, Al and Ga). The simulation results indicated that doping it with aluminium and gallium atoms yielded promising results. After a comprehensive optimization process, two stable configurations were obtained between the ClCN gas and the CNC-Al, and CNC-Ga structures (configurations S21, and S22) with E _ads values of -29.11, and -23.70 kcal mol^-1 respectively, using M06-2X/6-311G(d) level. The adsorption of ClCN on CNC-Al and CNC-Ga surfaces leads to a marked alteration in the electrical properties of these structures. Calculations reveal that the energy gap between the Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) levels (E _g) of these configurations increased in the range of 9.03% and 12.54%, respectively, thereby giving off a chemical signal. An analysis conducted by the NCI confirms that there is a strong interaction between ClCN and Al and Ga atoms in CNC-Al and CNC-Ga structures, which is represented by the red color in the RDG isosurfaces. Additionally, the NBO charge analysis reveals that significant charge transfer is present in S21 and S22 configurations (190 and 191 |me|, respectively). These findings suggest that the adsorption of ClCN on these surfaces impacts the electron-hole interaction, which subsequently alters the electrical properties of the structures. Based on the DFT results, the CNC-Al and CNC-Ga structures, which have been doped with aluminium and gallium atoms, respectively, have the potential to serve as good candidates for detecting ClCN gas. Among these two structures, the CNC-Ga structure emerged as the most desirable one for this purpose.