Computer-based study on the sensing of formaldehyde using gold-decorated biphenylene monolayers

A first-principles DFT investigation was conducted to study the sensing of formaldehyde (CH2O) via pure biphenylene monolayer (PBPML) and gold-decorated biphenylene monolayer (Au-BPML) monolayer. The PBPML exhibited superior adhesion of CH2O molecule in comparison with other reported 2D materials, b...

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Published inPhysica. B, Condensed matter Vol. 689; p. 416167
Main Authors Hai, Tao, Ahmed, Abdulrahman T., Al-Musawi, Tariq J., Kumar, Nitin, Elmasry, Yasser, Al-khalidi, Ayadh, Qassem, Laith Yassen, Zain Al-Abdeen, Salah Hassan, Zainul, Rahadian
Format Journal Article
LanguageEnglish
Published Elsevier B.V 15.09.2024
Subjects
Biomolecule sensors
Biphenylene monolayer
Formaldehyde
Gold-decorated
Biomolecule sensors
Biphenylene monolayer
Gold-decorated
Formaldehyde
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Summary:A first-principles DFT investigation was conducted to study the sensing of formaldehyde (CH2O) via pure biphenylene monolayer (PBPML) and gold-decorated biphenylene monolayer (Au-BPML) monolayer. The PBPML exhibited superior adhesion of CH2O molecule in comparison with other reported 2D materials, but it physiosorbed onto the PBPML with the adhesion energy of −0.409 eV. However, decorating the Au atom significantly improved the CH2O adhesion capacity of BP and caused a notable change in its electronic attributes. The Au-BPML can be a suitable sensor for CH2O with structural steadiness at ambient temperature, a reasonable charge transfer of 0.947 e, adhesion energy of −0.836 eV, and the recovery time of 1.03 s at 300 K. This study highlights the suitability of Au-BPML for CH2O sensing and its practical application. It also presents a new approach for the design and development of efficient sensors for biomolecule.
ISSN:0921-4526
1873-2135
DOI:10.1016/j.physb.2024.416167