Non-enzymatic glucose sensors based on Hexa-peri-hexabenzocoronene: A computational study

Yan Cao; A. S. El-Shafay; Hala A. Ibrahium; Nasser S. Awwad; Mohammad Y. Alshahrani; Saeideh Ebrahim

doi:10.1016/j.chemphys.2021.111388

Non-enzymatic glucose sensors based on Hexa-peri-hexabenzocoronene: A computational study

Yan Cao
, A. S. El-Shafay
, Hala A. Ibrahium
, Nasser S. Awwad
, Mohammad Y. Alshahrani
, Saeideh Ebrahim

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

Abstract

Using density functional theory (DFT) method, hexa-peri-hexabenzocoronene (HBC) and its central ring doped analogues (BN-HBC and AlN-HBC) were studied as non-enzymatic glucose sensors. The HOMO-LUMO energy gap (E_g) of pristine HBC and BN-HBC remain almost constant upon adsorption of GLU molecule, and therefore these nanographenes do not show electronic sensitivity toward GLU molecule. The E_g value of AlN-HBC decreases by about −18.48% after GLU adsorption and the electrical conductance of AlN-HBC turns out to be 1.2 × 10⁵ times higher after adsorption of GLU molecule. AlN-HBC can behave as a selective sensor of GLU in the presence of FRU molecule.

Original language	English
Article number	111388
Journal	Chemical Physics
Volume	553
DOIs	https://doi.org/10.1016/j.chemphys.2021.111388
State	Published - 15 Jan 2022
Externally published	Yes

Keywords

Density functional theory (DFT)
Fructose (FRU)
Glucose (GLU)
Hexa-peri-hexabenzocoronene (HBC)
Non-enzymatic glucose sensors

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10.1016/j.chemphys.2021.111388

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@article{8aacc44b3c744e3c87cb6a78744ad578,

title = "Non-enzymatic glucose sensors based on Hexa-peri-hexabenzocoronene: A computational study",

abstract = "Using density functional theory (DFT) method, hexa-peri-hexabenzocoronene (HBC) and its central ring doped analogues (BN-HBC and AlN-HBC) were studied as non-enzymatic glucose sensors. The HOMO-LUMO energy gap (Eg) of pristine HBC and BN-HBC remain almost constant upon adsorption of GLU molecule, and therefore these nanographenes do not show electronic sensitivity toward GLU molecule. The Eg value of AlN-HBC decreases by about −18.48\% after GLU adsorption and the electrical conductance of AlN-HBC turns out to be 1.2 × 105 times higher after adsorption of GLU molecule. AlN-HBC can behave as a selective sensor of GLU in the presence of FRU molecule.",

keywords = "Density functional theory (DFT), Fructose (FRU), Glucose (GLU), Hexa-peri-hexabenzocoronene (HBC), Non-enzymatic glucose sensors",

author = "Yan Cao and El-Shafay, \{A. S.\} and Ibrahium, \{Hala A.\} and Awwad, \{Nasser S.\} and Alshahrani, \{Mohammad Y.\} and Saeideh Ebrahim",

note = "Publisher Copyright: {\textcopyright} 2021 Elsevier B.V.",

year = "2022",

month = jan,

day = "15",

doi = "10.1016/j.chemphys.2021.111388",

language = "English",

volume = "553",

journal = "Chemical Physics",

issn = "0301-0104",

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TY - JOUR

T1 - Non-enzymatic glucose sensors based on Hexa-peri-hexabenzocoronene

T2 - A computational study

AU - Cao, Yan

AU - El-Shafay, A. S.

AU - Ibrahium, Hala A.

AU - Awwad, Nasser S.

AU - Alshahrani, Mohammad Y.

AU - Ebrahim, Saeideh

PY - 2022/1/15

Y1 - 2022/1/15

N2 - Using density functional theory (DFT) method, hexa-peri-hexabenzocoronene (HBC) and its central ring doped analogues (BN-HBC and AlN-HBC) were studied as non-enzymatic glucose sensors. The HOMO-LUMO energy gap (Eg) of pristine HBC and BN-HBC remain almost constant upon adsorption of GLU molecule, and therefore these nanographenes do not show electronic sensitivity toward GLU molecule. The Eg value of AlN-HBC decreases by about −18.48% after GLU adsorption and the electrical conductance of AlN-HBC turns out to be 1.2 × 105 times higher after adsorption of GLU molecule. AlN-HBC can behave as a selective sensor of GLU in the presence of FRU molecule.

AB - Using density functional theory (DFT) method, hexa-peri-hexabenzocoronene (HBC) and its central ring doped analogues (BN-HBC and AlN-HBC) were studied as non-enzymatic glucose sensors. The HOMO-LUMO energy gap (Eg) of pristine HBC and BN-HBC remain almost constant upon adsorption of GLU molecule, and therefore these nanographenes do not show electronic sensitivity toward GLU molecule. The Eg value of AlN-HBC decreases by about −18.48% after GLU adsorption and the electrical conductance of AlN-HBC turns out to be 1.2 × 105 times higher after adsorption of GLU molecule. AlN-HBC can behave as a selective sensor of GLU in the presence of FRU molecule.

KW - Density functional theory (DFT)

KW - Fructose (FRU)

KW - Glucose (GLU)

KW - Hexa-peri-hexabenzocoronene (HBC)

KW - Non-enzymatic glucose sensors

UR - https://www.scopus.com/pages/publications/85118507194

U2 - 10.1016/j.chemphys.2021.111388

DO - 10.1016/j.chemphys.2021.111388

M3 - Article

AN - SCOPUS:85118507194

SN - 0301-0104

VL - 553

JO - Chemical Physics

JF - Chemical Physics

M1 - 111388

ER -

Non-enzymatic glucose sensors based on Hexa-peri-hexabenzocoronene: A computational study

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Keywords

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