Borophene as an electronic sensor for metronidazole drug: A computational study

Xiao, Chi; Ma, Kang; Guofeng, Cai; Zhang, Xinyu; Vessally, Esmail

doi:10.1016/j.jmgm.2020.107539

Cited by 81 publications

(20 citation statements)

References 52 publications

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“…In comparison, recovery time reported for different chemical agents include phosgene/boron nitride nanocone, 0.48 second; metrogel/All‐Boron graphene, 1.53 seconds; cathinone/B 12 N 12 , 0.54 second; fluorouracil/Si@phagraphene, 0.02 second; and SO 2 /Al‐doped boron nitride nanosheet, 27.6 seconds. [ 44–48 ]…”

Section: Resultsmentioning

confidence: 99%

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Quantum chemical study on the sensing properties of Pt‐decorated BC₃ nanotube toward metronidazole drug

Chao

Aslanzadeh

2020

Int J of Quantum Chemistry

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Despite the important role of metronidazole (MNO) in treating giardiasis and amoebiasis, its intake may cause mutagenic-, genotoxic-, and carcinogenic-type side reactions, so proper sensors are essential for MNO detection. In this work, we studied, using the density functional theory (DFT) approach, MNO adsorption on a pristine and Pt-decorated BC 3 nanotube (Pt@BCN) in order to assess their potential as drugsensing material. We showed that the pristine tube weakly adsorbed the MNO drug and cannot detect it. Next, we examined the most stable complexes for Pt decoration on the BNC, finding a more favorable binding energy (BE) for a Pt-η 6 with B 2 C 4 hexagon. Several complexes were considered for MNO adsorption on the Pt@BCN. In the most stable complex, the MNO interacts with the Pt atom through the NO 2 group with a BE of −1.51 eV. The sensing response of BCN dramatically increased from 5.7 up to 415.2 by the Pt decoration. A short recovery time of 1.54 seconds was reached for the MNO desorption from the Pt@BCN surface. The water solvent reduces the BE of both MNO and sensing response of the Pt@BCN to −1.36 eV and 303.9, respectively. Our study proposes that a Pt@BCN could act as a promising sensor for MNO drug detection purposes.

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Section: Resultsmentioning

confidence: 99%

“…metrogel/All-Boron graphene, 1.53 seconds; cathinone/B 12 N 12 , 0.54 second; fluorouracil/Si@phagraphene, 0.02 second; and SO 2 /Al-doped boron nitride nanosheet, 27.6 seconds. [44][45][46][47][48] 3.6 | Solvent effect…”

Section: Recovery Timementioning

confidence: 99%

Quantum chemical study on the sensing properties of Pt‐decorated BC₃ nanotube toward metronidazole drug

Chao

Aslanzadeh

2020

Int J of Quantum Chemistry

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“…Neat borophene or boron nanosheets have been theoretically predicted to have broad application including in photodevices, 135,136 electrocatalysis, 137,138 gas absorption and sensing, [139][140][141][142] anodes of batteries, 143 and various drug or biomolecule sensing. [144][145][146] However, the ultra-high vacuum required for synthesis, poor stability and low throughput set back the applications of pristine borophene. To overcome these This journal is © The Royal Society of Chemistry 2022 issues, various functional groups have been graed onto boron nanosheets.…”

Section: Summary and Outlooksmentioning

confidence: 99%

2D boron nanosheet architectonics: opening new territories by smart functionalization

Han

Zhang

et al. 2022

J. Mater. Chem. A

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“…At 298 K and the ultra-violet light (υ ~ 10 16 s -1 ), τ computed for the desorption of Br2 from the surface of the Co@graphyne nanosheet is 36.4 s, which shows that the Co@graphyne has a short τ as a sensor to detect Br2. As a comparison, τ value for various chemical agents such as SO2/Al-doped h-BN [29], adrucil/Si-doped phagraphene [30], metronidazole/B36 borophene [31], phosgene/BN nanocones-180 [42], and cathinone/B12N12 [43], is 27.6, 0.02, 1.53, 0.48 and 0.54 s, respectively.…”

Section: Recovery Timementioning

confidence: 99%

Theoretical Investigation of Br2 and Cl2 Detection by the Pristine and Co-Doped Graphyne

Heravi

2021

Preprint

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The Br2 and Cl2 interaction with the intrinsic, and Co-doped graphyne nanosheets has been explored by density functional theory calculations. Two vertical and parallel configurations were identified for Br2 and Cl2 adsorption. Calculations showed that the adsorption of Br2 was stronger than Cl2 on the graphyne nanosheet. Neither Br2 nor Cl2 could make serious changes to the HOMO-LUMO gap (Eg) and electrical resistance pf pristine sheet. By manipulating the structure of pristine graphyne by Co atom, its reactivity and sensitivity dramatically improved toward Br2 and Cl2 gases. Compared to the Cl2, the Br2 much more decreases the electrical resistance and Eg of the Co-doped graphyne (~ -40.25%). Thus, the Co-doped graphyne may selectively recognize the Br2 gas in the presence of Cl2. The computed recovery time value for Br2 from the surface of the Co-doped graphyne is 36.4 s, which shows that the graphyne, as a sensor, benefits from a short recovery time to detect Br2.

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Borophene as an electronic sensor for metronidazole drug: A computational study

Cited by 81 publications

References 52 publications

Quantum chemical study on the sensing properties of Pt‐decorated BC₃ nanotube toward metronidazole drug

Quantum chemical study on the sensing properties of Pt‐decorated BC₃ nanotube toward metronidazole drug

2D boron nanosheet architectonics: opening new territories by smart functionalization

Theoretical Investigation of Br2 and Cl2 Detection by the Pristine and Co-Doped Graphyne

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Borophene as an electronic sensor for metronidazole drug: A computational study

Cited by 81 publications

References 52 publications

Quantum chemical study on the sensing properties of Pt‐decorated BC3 nanotube toward metronidazole drug

Quantum chemical study on the sensing properties of Pt‐decorated BC3 nanotube toward metronidazole drug

2D boron nanosheet architectonics: opening new territories by smart functionalization

Theoretical Investigation of Br2 and Cl2 Detection by the Pristine and Co-Doped Graphyne

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Quantum chemical study on the sensing properties of Pt‐decorated BC₃ nanotube toward metronidazole drug

Quantum chemical study on the sensing properties of Pt‐decorated BC₃ nanotube toward metronidazole drug