Nitrogen-Based Gas Molecule Adsorption on a ReSe₂ Monolayer via Single-Atom Doping: A First-Principles Study

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 gassensing 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 singleatom (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 0.5e, 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.

Defective Diamane: A Superior Sensor for Toxic Gases Capture and Detection with Excellent Selectivity, Sensitivity, and Reversibility at Room Temperature

“…Toxic gas molecules can be observed in a multitude of air pollution sources . CO, as a colorless, tasteless, and odorless gas, generated by fuel combustion and industrial activity, can specifically bind to hemoglobin, leading to poisoning and oxygen deprivation in the human body. , Nitrogen oxides, such as NO and NO 2 , are the primary culprits behind acid rain, haze, and photochemical smog. , In addition, excessive SO 2 emissions from power plants and smelters can not only corrode the respiratory tract but also damage the lungs and cardiovascular system . Therefore, developing gas capture devices capable of real-time and accurate detection of toxic gases in the environment is crucial for air purification and public health protection.…”