Theoretical study of ozone adsorption on the surface of Fe, Co and Ni doped boron nitride nanosheets

Farmanzadeh, Davood; Ardehjani, Nastaran Askari

doi:10.1016/j.apsusc.2018.02.253

Cited by 30 publications

(12 citation statements)

References 35 publications

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“…In addition, atomic spacing at ECs and adsorption interfaces can also be used to judge the interfacial adsorption performance. Some literature suggests that the decrease in atomic spacing helps to promote interfacial adsorption. , Consistently, the atomic spacing between the ECs and Ti/TiO 2 (H 2 O) 2 interface in this study was smaller than that of the Ti/TiO 2 (OH) 2 , and the application of a positive electric field further reduces the atomic spacing (Table S1), which indicates that (H 2 O) 2 is more favorable for bonding to the ECs by adsorption under a positive electric field. In addition, the effect of the positive electric fields on the dipole moment of Ti/TiO 2 (H 2 O) 2 -ECs was also investigated.…”

Section: Resultssupporting

confidence: 84%

Mechanisms of Positive Electric-Field-Enhanced Ti/Anatase TiO₂ (1 0 1) Interfacial Adsorption of Ozone-Inert Pollutants: A Density Functional Theory Study

Shen

et al. 2023

ACS EST Eng.

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In heterogeneous advanced oxidation processes (AOPs), rapid capture and enhanced adsorption of trace pollutants are prerequisites for effective degradation and mineralization. Here, we propose a novel strategy for using an applied positive electric field to enhance the interfacial adsorption of emerging contaminants (ECs). Density functional theory calculations were used to systematically investigate the effects of the electric field intensity (E) and adsorption site on the adsorption energy (E ads) of ozone-inert ECs when Ti/anatase TiO2 (1 0 1) was used as an interface. Electronic structure and orbital composition analyses were used to further elucidate the mechanism underlying the enhanced interaction between ECs and reaction sites. The results confirmed that the applied positive electric field significantly increased the E ads of ECs. Double water molecule sites (H2O)2 were more favorable for interfacial adsorption than bihydroxyl group (OH)2 sites because the applied positive electric field enhanced the charge enrichment by promoting charge transfer and orbital hybridization between (H2O)2 and ECs, thereby forming new bonds with lower Fermi energy levels and ultimately enhancing EC adsorption. Our results offer new insights into the enhanced adsorption of ECs to promote the decontamination efficiency of heterogeneous AOPs and provide a theoretical basis for conducting related experimental studies.

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Section: Resultssupporting

confidence: 84%

Mechanisms of Positive Electric-Field-Enhanced Ti/Anatase TiO₂ (1 0 1) Interfacial Adsorption of Ozone-Inert Pollutants: A Density Functional Theory Study

Shen

et al. 2023

ACS EST Eng.

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“…It is also worth pointing that the calculated results predict positive dissociation energy for O 2 on the graphene surface since the oxidized configuration is higher in energy than noninteracting configurations as shown in Figure . In this regard, graphene oxidation appears to be similar to that predicted for its isoelectronic BN monolayer, which also shows a positive value of O 2 dissociation …”

Section: Discussionsupporting

confidence: 63%

“…This simultaneously has led to a fundamental question about the effect of environmental conditions on their physical and electronic properties. Ozone (O 3 ) being a common oxidation precursor in the atmosphere, a fundamental understanding of its adsorption and dissociation in contact with a new class of materials is important from the health and environmental point of views as well as their effects on devices. , It is also important to note that O 3 is widely used in the semiconductor industry for substrate cleaning, , fabrication processes, , and ultrathin oxide formation. ,− Therefore, a detailed and reliable understanding of O 3 interaction with the emerging 2D nanomaterials of the group-IV elements is important for a fundamental understanding as well as their commercial applications.…”

Section: Introductionmentioning

confidence: 99%

Ozonation of Group-IV Elemental Monolayers: A First-Principles Study

et al. 2021

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Environmental effect on the physical and chemical properties of two-dimensional monolayers is a fundamental issue for their practical applications in nanoscale devices operating under ambient conditions. In this paper, we focus on the effect of ozone exposure on group-IV elemental monolayers. Using density functional theory and the climbing image nudged elastic band approach, calculations are performed to find the minimum energy path of O 3 -mediated oxidation of the group-IV monolayers, namely graphene, silicene, germanene, and stanene. Graphene and silicene are found to represent two end points of the ozonation process: the former showing resistance to oxidation with an energy barrier of 0.68 eV, while the latter exhibit a rapid, spontaneous dissociation of O 3 into atomic oxygens accompanied by the formation of epoxide like Si−O−Si bonds. Germanene and stanene also form oxides when exposed to O 3 , but with a small energy barrier of about 0.3−0.4 eV. Analysis of the results via Bader's charge and density of states shows a higher degree of ionicity of the Si−O bond followed by Ge−O and Sn−O bonds relative to the C−O bond to be the primary factor leading to the distinct ozonation response of the studied group-IV monolayers. In summary, ozonation appears to open the band gap of the monolayers with semiconducting properties forming stable oxidized monolayers, which could likely affect group-IV monolayer-based electronic and photonic devices.

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“…In addition, new characteristic peaks appeared at 1715 cm −1 (C=C stretching), 1194 cm -1 (Si-C-R bonding), 1100 cm −1 (Si-O-Si bonding), and 1018 cm −1 (Si-O-C bonding). Moreover, a particularly noteworthy peak appears at 879 For BNNSs, the characteristic absorption peaks appeared at 1380 cm −1 (B-N) and 800 cm −1 (B-N-B) (Figure 6a), whereas for modified BNNSs, the peaks at 2935 cm −1 and 2861 cm −1 originated from aliphatic CH 2 bonding in dopamine hydrochloride (Figure 6b) [31,32]. In addition, new characteristic peaks appeared at 1715 cm −1 (C=C stretching), 1194 cm -1 (Si-C-R bonding), 1100 cm −1 (Si-O-Si bonding), and 1018 cm −1 (Si-O-C bonding).…”

Section: Morphology and Composition Of Bnnss And 560/bnnsmentioning

confidence: 99%

Corrosion Resistance of Modified Hexagonal Boron Nitride (h-BN) Nanosheets Doped Acrylic Acid Coating on Hot-Dip Galvanized Steel

Fan

Yang

Fan³

et al. 2020

Materials

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The hexagonal boron nitride (h-BN) nanosheets modified by silane coupling agent (KH560) were doped into acrylic acid coating on the surface of galvanized steel to improve its corrosion resistance. H-BN nanosheets modified by KH560 were prepared and characterised by scanning electron microscopy, transmission electron microscopy, atomic force microscopy, X-ray diffraction, and Fourier-transform infrared spectroscopy. The corrosion resistance of the acrylic acid coatings was measured by electrochemical testing. The results show that the corrosion current density of the coating with modified h-BN nanosheets was reduced from 2.2 × 10−5 A/cm2 to 2.3 × 10−7 A/cm2 compared with the acrylic acid coating. The impedance of the composite coating with modified h-BN is 4435 Ω·cm2, higher than the BNNS coating (2500 Ω·cm2) and the acrylic acid coating (1500 Ω·cm2). This is due to the physical barrier and electrical insulation properties of the hexagonal boron nitride (h-BN) nanosheets.

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Theoretical study of ozone adsorption on the surface of Fe, Co and Ni doped boron nitride nanosheets

Cited by 30 publications

References 35 publications

Mechanisms of Positive Electric-Field-Enhanced Ti/Anatase TiO₂ (1 0 1) Interfacial Adsorption of Ozone-Inert Pollutants: A Density Functional Theory Study

Mechanisms of Positive Electric-Field-Enhanced Ti/Anatase TiO₂ (1 0 1) Interfacial Adsorption of Ozone-Inert Pollutants: A Density Functional Theory Study

Ozonation of Group-IV Elemental Monolayers: A First-Principles Study

Corrosion Resistance of Modified Hexagonal Boron Nitride (h-BN) Nanosheets Doped Acrylic Acid Coating on Hot-Dip Galvanized Steel

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Theoretical study of ozone adsorption on the surface of Fe, Co and Ni doped boron nitride nanosheets

Cited by 30 publications

References 35 publications

Mechanisms of Positive Electric-Field-Enhanced Ti/Anatase TiO2 (1 0 1) Interfacial Adsorption of Ozone-Inert Pollutants: A Density Functional Theory Study

Mechanisms of Positive Electric-Field-Enhanced Ti/Anatase TiO2 (1 0 1) Interfacial Adsorption of Ozone-Inert Pollutants: A Density Functional Theory Study

Ozonation of Group-IV Elemental Monolayers: A First-Principles Study

Corrosion Resistance of Modified Hexagonal Boron Nitride (h-BN) Nanosheets Doped Acrylic Acid Coating on Hot-Dip Galvanized Steel

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Mechanisms of Positive Electric-Field-Enhanced Ti/Anatase TiO₂ (1 0 1) Interfacial Adsorption of Ozone-Inert Pollutants: A Density Functional Theory Study

Mechanisms of Positive Electric-Field-Enhanced Ti/Anatase TiO₂ (1 0 1) Interfacial Adsorption of Ozone-Inert Pollutants: A Density Functional Theory Study