Long range corrected-wPBE based analysis of the H<sub>2</sub>O adsorption on magnetic BC<sub>3</sub> nanosheets

Anota, E. Chigo; Alejandro, Marco; Hernández, Adriana; Torres, Jorge; Castro, Miguel

doi:10.1039/c5ra27231a

Cited by 70 publications

(15 citation statements)

References 38 publications

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“…Moreover, the B-C and C-C bond lengths are 1.57 and 1.43 Å, respectively. These results are in good agreement with literature data [38][39][40][41][42][43]60].…”

Section: Adsorption Configurationssupporting

confidence: 83%

DFT study of adsorption behavior of NO, CO, NO2, and NH3 molecules on graphene-like BC3: A search for highly sensitive molecular sensor

Aghaei

Monshi

Torres

et al. 2018

Applied Surface Science

217

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The adsorption behavior of toxic gas molecules (NO, CO, NO 2 , and NH 3 ) on graphene-like BC 3 are investigated using first-principle density functional theory (DFT). The most stable adsorption configurations, adsorption energies, binding distances, charge transfers, electronic band structures, and the conductance modulations are calculated to deeply understand the impacts of the molecules above on the electronic and transport properties of the BC 3 monolayer. The graphene-like BC 3 monolayer is a semiconductor with a band gap of 0.733 eV. The semi-metal graphene has a low sensitivity to the abovementioned molecules. However, it is discovered that all the above gas molecules are chemically adsorbed on the BC 3 sheet with the adsorption energies less than −1 eV. The NO 2 gas molecule is totally dissociated into NO and O species through the adsorption process, while the other gas molecules retain their molecular forms. The amounts of charge transfer upon adsorption of CO and NH 3 gas molecules on BC 3 are found to be small. Hence, the band gap changes in BC 3 as a result of interactions with CO and NH 3 are only 4.63% and 16.7%, indicating that the BC 3 -based sensor has a low and moderate sensitivity to CO and NH 3 , respectively. Contrariwise, upon adsorption of NO or NO 2 on BC 3 , a significant charge is transferred from the molecules to the BC 3 sheet, causing a semiconductor-metal transition. It is found that the BC 3 -based sensor has high potential for NO detection due to the significant conductance changes, moderate adsorption energy, and short recovery time. More excitingly, the BC 3 is a likely catalyst for dissociation of the NO 2 gas molecule. Our findings divulge promising potential of the graphene-like BC 3 as a highly sensitive molecular sensor for NO and NH 3 detection and a catalyst for NO 2 dissociation.

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“…Moreover, the B-C and C-C bond lengths are 1.57 and 1.43 Å, respectively. These results are in good agreement with literature data [38][39][40][41][42][43]60].…”

Section: Adsorption Configurationssupporting

confidence: 83%

DFT study of adsorption behavior of NO, CO, NO2, and NH3 molecules on graphene-like BC3: A search for highly sensitive molecular sensor

Aghaei

Monshi

Torres

et al. 2018

Applied Surface Science

217

View full text Add to dashboard Cite

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“…Interestingly, more than a decade before the synthesis of C 3 N nanomembranes [31], BC 3 layered sheets have been experimentally realized by Tanaka et al via epitaxial growth on NbB 2 surfaces [52]. Recently, graphene-like BC 3 nanosheets have been theoretically suggested as promising candidates for energy storage [53], nanoelectronics [54,55], magnetic devices [56], photocatalysts [57] and catalysis [58]. Nevertheless, in spite of the much earlier experimental realization of BC 3 sheets, the available information concerning their intrinsic physical properties and application prospects are still limited when compared with its C 3 N counterparts.…”

Section: Introductionmentioning

confidence: 99%

Outstanding strength, optical characteristics and thermal conductivity of graphene-like BC3 and BC6N semiconductors

Mortazavi

Shahrokhi

Raeisi

et al. 2019

Carbon

136

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Carbon based two-dimensional (2D) materials with honeycomb lattices, like graphene, polyaniline carbon-nitride (C 3 N) and boron-carbide (BC 3 ) exhibit exceptional physical properties. On this basis, we propose two novel graphene-like materials with BC 6 N stoichiometry. We conducted first-principles calculations to explore the stability, mechanical response, electronic, optical and thermal transport characteristics of graphene-like BC 3 and BC 6 N monolayers. The absence of imaginary frequencies in the phonon dispersions confirm dynamical stability of BC 3 and BC 6 N monolayers. Our first principles * Corresponding authors

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“…The Bader charge (Q) analysis gives the information whether or not the base material acts as a donor or acceptor. [38][39][40][41][42] Moreover, the majority of the adsorption site shows the positive value of Q that denotes the charge transfer from formaldehyde molecule to δ-P. Besides, the value of Q is found to be 0.325 e for the hollow site (position A).…”

Section: Formaldehyde Adsorption Behavior On δ-P Nanosheetmentioning

confidence: 99%

Computational Studies on the Interaction of Formaldehyde Vapor with δ‐Phosphorene Nanosheet: A DFT Insight

2020

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We investigated the electronic properties and the structural firmness of δ‐phosphorene nanosheet (δ‐P) based on density functional theory. δ‐P shows semiconductor nature with a band gap of 0.363 eV. We used δ‐P sheets to adsorb formaldehyde vapors. The adsorption energy infers the physisorption type of interaction between formaldehyde and δ‐P. The charge transfer analysis reveals that δ‐P acts as acceptor of electrons. The density of state spectrum and band structure maps shows the variation in the energy bandgap of δ‐P, which results from the adsorption of formaldehyde. Also, a noticeable variation in the electron densities has been observed due to formaldehyde interaction with δ‐P. Thus, the result shows that δ‐P sheets can be used as a base substrate for formaldehyde vapors.

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Long range corrected-wPBE based analysis of the H₂O adsorption on magnetic BC₃ nanosheets

Abstract: Density functional theory based methods were used for the analysis of the interaction between BC3 (a graphene nanosheet doped with boron), pristine and with point defects (vacancies of carbon – VC and boron – VB), and the H2O molecule.

Cited by 70 publications

References 38 publications

DFT study of adsorption behavior of NO, CO, NO2, and NH3 molecules on graphene-like BC3: A search for highly sensitive molecular sensor

DFT study of adsorption behavior of NO, CO, NO2, and NH3 molecules on graphene-like BC3: A search for highly sensitive molecular sensor

Outstanding strength, optical characteristics and thermal conductivity of graphene-like BC3 and BC6N semiconductors

Computational Studies on the Interaction of Formaldehyde Vapor with δ‐Phosphorene Nanosheet: A DFT Insight

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Long range corrected-wPBE based analysis of the H2O adsorption on magnetic BC3 nanosheets

Abstract: Density functional theory based methods were used for the analysis of the interaction between BC3 (a graphene nanosheet doped with boron), pristine and with point defects (vacancies of carbon – VC and boron – VB), and the H2O molecule.

Cited by 70 publications

References 38 publications

DFT study of adsorption behavior of NO, CO, NO2, and NH3 molecules on graphene-like BC3: A search for highly sensitive molecular sensor

DFT study of adsorption behavior of NO, CO, NO2, and NH3 molecules on graphene-like BC3: A search for highly sensitive molecular sensor

Outstanding strength, optical characteristics and thermal conductivity of graphene-like BC3 and BC6N semiconductors

Computational Studies on the Interaction of Formaldehyde Vapor with δ‐Phosphorene Nanosheet: A DFT Insight

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About

Long range corrected-wPBE based analysis of the H₂O adsorption on magnetic BC₃ nanosheets