Boron‐Rich Boron Nitride Nanotubes as Highly Selective Adsorbents for Selected Diatomic Air Pollutants: A DFT Study

Abstract

Boron‐rich boron nitride nanotubes (BN‐BNNTs), which have boron antisite defects (BN), adsorb gas molecules more favorably as compared to their pristine counterparts because of the localized states of antisites. Using computational chemistry methods, the structural, adsorptive, and electronic properties of selected diatomic air pollutants (CO, NO, and SO) on BN‐BNNT (8,0), with a particular focus on the antisites, are investigated. It is found that CO adsorbs on BN with 180° angle (∠BNCO) while NO and SO adsorb with 142° angle (∠BNNO) and 116° angle (∠BNSO), respectively. This difference is ascribed to the repulsive interaction originated from lone pair electrons on N and S. Adsorption energy of CO, NO, and SO molecules dominates over that of O2 and N2 and is independent of their radii of BN‐BNNTs. The practical capacity of these pollutant molecules is calculated to be ≈5 mmol g–1 (14 wt%) under ambient conditions. Therefore, our results show that BN‐BNNT can be used as a highly selective adsorbent for diatomic air pollutants. BN‐BNNT as sensing materials in terms of change in bandgap and work function through the adsorption is also discussed.

Noble Metal Nanoparticles Decorated Boron Nitride Nanotubes for Efficient and Selective Low-Temperature Catalytic Reduction of Nitric Oxide with Carbon Monoxide

“…The vacancies and defects on the f-BNNT surface caused as a result of the hydroxylation process play a dual role in the catalytic process. First, the defects in f-BNNT induce a strong interaction between PGM nanoparticles and the f-BNNT surface, leading to an increase in the overall electronic effect in the PGM/f-BNNT interface, thereby causing better charge transfer and, hence, improved catalytic activity. , Second, these defect sites also improve the adsorption properties for NO and CO molecules, leading to a decrease in their activation energy, thereby facilitating the conversion process. , Taking into account the experimental and theoretical studies conducted to study the NO reduction by CO using a PGM-based catalyst, − a higher catalytic activity for the PGM/BNNT catalyst can be successfully deduced. Both BNNT and PGM nanoparticle catalysts are well-known for the adsorption and activation of NO/CO. − , The principle studies of CO and NO adsorption on a transition-metal (TM)-doped (8, 0) boron nitride nanotube reveal that the adsorption of gas molecules on metal-doped BNNT leads to activation and enhanced charge transfer, resulting in a strong chemical interaction of both CO and NO molecules with TM-doped BNNT .…”

Adsorption of NOx (x = 1, 2) Molecules on the CoFeMnSi(001) Surface: First-Principles Insights

“…Therefore, to reduce and control such issues, the development of NO x -based sensors is highly desirable. Several efforts have been devoted for the design of high sensitive and selective materials and methods for the detection of NO x gases. − …”

Identification of Selected Persistent Organic Pollutants in Agricultural Land by Carbon Nitride (C3N5) Based Nano Sensors

“…[19] The current demand is growing exponentially for these easy-to-handle, affordable, low-cost 2Dbased sensors, which are compatible with modern fabrication technologies. [20][21][22] Several 2D materials like graphene, graphene oxide (GO), transition metal dichalcogenides (TMDs), [17] hexagonal boron nitride (h-BN), [23,24] MXenes, [25,26] Phosphorene (BP), [18,[27][28][29] bismuthene, [30] germanene, [31] stanene, [32] and graphdiyne [33] have been widely explored to develop highperformance chemiresistive sensors. The sensing mechanism of 2D materials is adorned with an inherent resistance modulated in the presence or absence of the target molecules.…”