DFT-based insights into novel Ga6N6 nanoring for pollutant gas adsorption: energetics and electronic modulations

Rajib K Sutradhar; Vidit B Zala; Rishit S Shukla; Sanjeev K Gupta; P N Gajjar

doi:10.1038/s41598-025-06067-w

DFT-based insights into novel Ga₆N₆ nanoring for pollutant gas adsorption: energetics and electronic modulations

Sci Rep. 2025 Jul 1;15(1):20982. doi: 10.1038/s41598-025-06067-w.

Authors

Rajib K Sutradhar^{1

2}, Vidit B Zala³, Rishit S Shukla^{3

4}, Sanjeev K Gupta⁵, P N Gajjar⁶

Affiliations

¹ Department of Physics, University School of Sciences, Gujarat University, Ahmedabad, 380 009, India. rajibsddada@gmail.com.
² Directorate of Secondary and Higher Education, Dhaka, 1000, Bangladesh. rajibsddada@gmail.com.
³ Department of Physics, University School of Sciences, Gujarat University, Ahmedabad, 380 009, India.
⁴ Department of Physics, IISHLS, Indus University, Ahmedabad, 382 115, India.
⁵ Computational Materials and Nanoscience Group, Department of Physics, St. Xavier's College, Ahmedabad, 380 009, India. sanjeev.gupta@sxca.edu.in.
⁶ Department of Physics, University School of Sciences, Gujarat University, Ahmedabad, 380 009, India. pngajjar@gujaratuniversity.ac.in.

Abstract

Environmental pollution, a pressing global concern, is primarily caused by the release of harmful gases. These gases, such as carbon monoxide (CO), carbon dioxide (CO₂), ammonia (NH₃), nitrogen oxides (NO, NO₂), and sulphur dioxide (SO₂), significantly contribute to climate change, environmental degradation, and adverse health effects. To address this issue, the development of advanced materials is important. In this study, we have theoretically discovered a novel Ga₆N₆ nanoring of high formation energy. After adsorbing these gases onto the surface of the nanoring using GGA-PBE functionals within density functional theory (DFT), we have investigated the adsorption energy, charge density difference, energy gap, projected density of states (PDOS), total density of states (TDOS), and global index parameters. The strong binding between the nanoring and NO, NO₂, and SO₂ gas molecules is revealed through adsorption energies of -1.75 eV, -2.04 eV, and - 1.01 eV, respectively. Besides, CO₂ gas dissociates on the active side of the nanoring. Further, it is observed that the interactions between CO and NH₃ with nanoring are weaker, suggesting that Ga₆N₆ nanoring may be well-suited for detecting these gases. The Ga₆N₆ nanoring exhibits potential for storing or removing NO, NO₂, and SO₂ gas molecules from a specific environment, as its high adsorption energy and longer recovery time allows it to effectively bind and retain these molecules, making it a promising candidate for environmental remediation applications.

Keywords: Charge transfer; Chemisorption; Nanoring; Physisorption; Recovery time.