In:
New Journal of Chemistry, Royal Society of Chemistry (RSC), Vol. 46, No. 9 ( 2022), p. 4373-4384
Abstract:
The sensing mechanism of modified hexagonal boron nitride toward nitrogen oxide molecules (NO, NO 2 and N 2 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 NO 2 and N 2 O molecules, while N 2 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, NO 2 , and N 2 O.
Type of Medium:
Online Resource
ISSN:
1144-0546
,
1369-9261
Language:
English
Publisher:
Royal Society of Chemistry (RSC)
Publication Date:
2022
detail.hit.zdb_id:
1472933-7
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