Adsorption of NO and NO2 on Rh‐Doped Hexagonal Boron Nitride Monolayers: A First‐Principles Study. Issue 47 (16th December 2021)

• Record Type: Journal Article
• Authors: Zhang, Jun'an; Tian, Jiangling; Zhang, Qingwei; Lu, Yunhua; Li, Lei; Xu, Yanjie
• Is Part Of: ChemistrySelect. Volume 6:Issue 47(2021)
• Page Start: 13609
• Page End: 13615
• Publication Date: 2021-12-16
• Subjects: Ddsorption 1 -- DFT 2 -- Hexagonal boron nitride 3 -- Monolayers 4 -- Rh-doped 5; Chemistry -- Periodicals; 540.5
• DOI: 10.1002/slct.202103567
• Languages: English
• ISSNs: 2365-6549

Abstract

Abstract: Density functional theory (DFT) calculations have been made to investigate the adsorption and sensing properties of harmful nitrogen oxides (NO, NO2 ) on rhodium (Rh) doped hexagonal boron nitride (BN) to explore the feasibility of constructing Rh‐doped BN (Rh‐BN) based gas sensors. For each gas molecule, various adsorption positions and orientations were examined. The calculations illustrate that the most stable structure is that the Rh atom is located directly above the N atom, and a stable chemical bond with a length of 2.096 Å formed between the Rh atom and N atom, with significant binding energy ( Eb ) of −1.561 eV. Moreover, the adsorption performance of the Rh‐BN monolayer towards nitrogen oxide is in the order as NO2 >NO, with Ea of −3.919 eV and −3.318 eV, respectively. This indicates that the Rh‐BN single layer possesses ideal adsorption and sensing properties. Furthermore, by doping the Rh atom, impurities are introduced into the intrinsic BN band structure, which improves the interaction between BN and adsorbed gas molecules. Following the adsorption of NO and NO2, the bandgap ( Eg ) of the doped BN is wider, which indicates that gas adsorption reduces the conductivity of the system, but enhances the sensitivity of the system. The above calculation and analysis are of great importance for the exploration of the Rh‐BN monolayer as an innovative gas detection material. Abstract : The system of Rh‐doped BN, NO and NO2 gas molecules adsorption to Rh‐doped BN (Rh‐BN) are studied based on a first‐principles density functional theory. Through analyzing the adsorption energy, charge transfer, energy band structure, and state density of the doping system and adsorption system, it was found that Rh‐BN monolayer can significantly improve the reaction activity, and Rh‐BN has excellent sensitivity for detecting NO, NO2 molecules. Therefore, Rh‐BN can be viewed as a promising NOX sensor.