Adsorption of nitrogen oxides on modified BN nanosheets: improved gas sensing and functionalization. (14th February 2022)

• Record Type: Journal Article
• Authors: Lu, Yunhua; Tian, Jiangling; Zhang, Jun'an; Zhang, Qingwei; Li, Lei; Xu, Yanjie
• Is Part Of: New journal of chemistry. Volume 46:Number 9(2022)
• Page Start: 4373
• Page End: 4384
• Publication Date: 2022-02-14
• Subjects: Chemistry -- Periodicals; Chimie -- Périodiques; 540
• DOI: 10.1039/d1nj05829k
• Languages: English
• ISSNs: 1144-0546

Abstract

Abstract : DFT simulation of nitrogen oxide adsorption over modified defective BN nanosheets. Abstract : The sensing mechanism of modified hexagonal boron nitride toward nitrogen oxide molecules (NO, NO2 and N2 O) was systematically investigated by using density functional theory calculations. The results indicate that the defects and doping induce a significant redistribution of the electron density in the BN sheets, leading to an improvement in the adsorption energy of the nitrogen oxide molecules. For NO molecules, the adsorption effect on Rh-doped B vacancy and Rh-doped N vacancy systems is superior to that of B vacancies and N vacancies. N vacancies have excellent adsorption of both NO2 and N2 O molecules, while N2 O is of low physical adsorption in other systems. Furthermore, the effect of an applied external electric field on molecular adsorption has also been studied. The application of an external electric field could prevent strong interactions between the nitrogen oxides on modified BN nanosheets. In summary, B vacancy, N vacancy, Rh-doped B vacancy and Rh-doped N vacancy BN sheets can be regarded as promising and highly sensitive molecular sensing materials for NO, NO2, and N2 O.