Nitrogen-Based Gas Molecule Adsorption on a ReSe<sub>2</sub> Monolayer via Single-Atom Doping: A First-Principles Study
Jaafar Abdul‐Aziz Mehrez, Yong‐Wei Zhang, Min Zeng, Jianhua Yang, Nantao Hu, Tao Wang, Xu Lin, Bin Li, Yorexis González, Zhi Yang
Abstract
Two-dimensional materials have shown immense promise for gas-sensing applications due to their remarkable surface-to-volume ratios and tunable chemical properties. However, despite their potential, the utilization of ReSe 2 as a gas-sensing material for nitrogen-containing molecules, including NO 2, NO, and NH 3, has remained unexplored. The choice of doping atoms in ReSe 2 plays a pivotal role in enhancing the gas adsorption and gas-sensing capabilities. Herein, the adsorption properties of nitrogen-containing gas molecules on metal and non-metal single-atom (Au, Pt, Ni, P, and S)-doped ReSe 2 monolayers have been evaluated systematically via ab initio calculations based on density functional theory. The findings strongly suggest that intrinsic ReSe 2 has better selectivity toward NO 2 than toward NO and NH 3 . Moreover, our results provide compelling evidence that all of the dopants, with the exception of S, significantly enhance both the adsorption strength and charge transfer between ReSe 2 and the investigated molecules. Notably, P-decorated ReSe 2 showed the highest adsorption energy for NO 2 and NO (−1.93 and −1.52 eV, respectively) with charge transfer above 0.5 e, while Ni-decorated ReSe 2 exhibited the highest adsorption energy for NH 3 (−0.76 eV). In addition, on the basis of transition theory, we found that only Au-ReSe 2 and Ni-ReSe 2 can serve as reusable chemiresisitve gas sensors for reliable detection of NO and NH 3, respectively. Hence, our findings indicate that gas-sensing applications can be significantly improved by utilizing a single-atom-doped ReSe 2 monolayer.