Chemical Review and Letters

DFT studies on HCN gas detection by pristine and Li decorated Triazasumanene nanostructures

Document Type : Research Article

Authors

Odil Narkulov 1
Ugiloy Nuraliyevna Soxibova 2
Ulugbek Qalandarov 3
Xurshida Urunova 4
Gulrukh Haydarova 5
Lola Shukurovna Boliyeva 6
Gulruh Matchanova 7
Nargizakhon Qodirova 8
Utkir Pardaboyev 9
Sadridin Eshkaraev 10

1 Department of Pedagogy, University of Economics and Pedagogy, Karshi, Uzbekistan.

2 Department of Applied English, Tashkent State Technical University named after Islam Karimov, Tashkent, Uzbekistan.

3 Department of Economics and Engineering, University of Economics and Pedagogy, Uzbekistan.

4 Department of Agronomy, Navoi State University of Mining and Technology, Navoi, Uzbekistan.

5 Department of Theory and Practice of Preschool and Primary Education, Faculty of Preschool and Primary Education, Chirchik State Pedagogical University, Chirchik, Uzbekistan.

6 Department of Pedagogy Preschool Education, Chirchik State Pedagogical University, 111700, Chirchik, Uzbekistan.

7 Department of Technologies and Equipment of Light Industry, Urgench State University named after Abu Raykhan Beruni, Urgench, Uzbekistan.

8 Andijan State Institute for Foreign Languages, Andijan, Uzbekistan.

9 Department of Vehicle Engineering, Jizzakh Polytechnic Institute, Jizzakh, Uzbekistan.

10 Department of Medicine, Termez University of Economics and Service, Termez, Uzbekistan.

https://doi.org/10.22034/crl.2026.563279.1742
Abstract
This research employed density functional theory (DFT) calculations to assess the potential of both unmodified and lithium-enhanced Triazasumanene (TAS) nanostructures as sensors for detecting the hazardous hydrogen cyanide (HCN) gas. The findings from adsorption energy and thermodynamic parameter analysis indicated that pristine TAS interacts weakly with HCN, showing minimal changes in its bandgap (Eg). To improve its sensing capability, TAS was altered by incorporating a lithium atom, resulting in Li@TAS. The calculated negative adsorption energies and thermodynamic data suggested that HCN adsorption on Li@TAS is thermodynamically favorable, exothermic, and spontaneous under experimental conditions. The density of states analysis revealed a notable 8.38% reduction in the bandgap of Li@TAS, decreasing from 1.49 eV to 1.36 eV. Further exploration of interaction characteristics through NCI and RDG analyses demonstrated a strong bond between the nitrogen atom of HCN and the lithium atom on the modified TAS. Additionally, NBO charge analysis confirmed significant charge transfer between HCN and Li@TAS in both tested configurations, measuring 36 me and 28 me, respectively. Overall, the study concludes that lithium-decorated TAS is a promising candidate for effectively detecting HCN gas.

Graphical Abstract

DFT studies on HCN gas detection by pristine and Li decorated Triazasumanene nanostructures

Keywords

HCN
DFT
Adsorption
Triazasumanene
Detection

Subjects

Chemical Review and Letters
Volume 9, Issue 2 - Serial Number 2
March and April 2026
Pages 230-242

  • Receive Date 26 November 2025
  • Revise Date 27 December 2025
  • Accept Date 01 January 2026

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