Evaluation of the ability of pure and gold-doped graphyne-like BN-yne as a chemical drug sensor

doi:10.1016/j.diamond.2023.110303

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標題:	Evaluation of the ability of pure and gold-doped graphyne-like BN-yne as a chemical drug sensor
作者:	Alamri, Sagr Hsu, Chou-Yi Al-Ma'abreh, Alaa M. Alawideh, Samer Lagum, Abdelmajeed Adam Duhduh, Alaauldeen A. Rajhi, Ali A. Kadhim, Mustafa M.
貢獻者:	King Khalid Univ, Coll Engn, Dept Mech Engn Chia Nan Univ Pharm & Sci, Dept Pharm Isra Univ, Fac Sci, Dept Chem Isra Univ, Fac Engn, Dept Civil Engn Jazan Univ, Dept Mech Engn Technol Al Farahidi Univ, Med Lab Tech Dept
關鍵字:	Hydroxyurea Adsorption energy Boron nitride graphyne-like Recovery time
日期:	2023
上傳時間:	2024-12-25 11:04:24 (UTC+8)
出版者:	ELSEVIER SCIENCE SA
摘要:	In this investigation, density functional theory (DFT) computations are executed to assess feasible applicability of boron nitride graphyne-like nanosheet with single Au atom doping (Au-BN-yne) for detection of hydroxyurea (HU) drug. Based on computations, doping Au in boron nitride graphene is energetically desirable, and Au-BNyne has stability from thermodynamic point of view. Preferentially, HU adsorbs through its O atom over B atom of pristine BN-yne with-6.31 kcal/mol adsorption energy (Eads) and doesn't have any effect on its electronic features. Substitution of boron with Au considerably enhanced reactivity and sensitivity of BN-yne to HU. Interaction of HU with Au-BN-yne causes release of-19.03 kcal/mol energy. Via stabilizing LUMO level, electrical conductivity of Au-BN-yne sheet has been increased by HU drug. It is anticipated that HU/Au-BN-yne complex has considerably higher electrical conductance than Au-BN-yne nanosheet. Hence, Au-BN-yne is able to produce electronic signal at end of HU adsorption, which is a hopeful electronic sensor to detect HU. Also, recovery time for desorption of HU is anticipated to be 1.36 s at ambient temperature, which reveals a short time.
關聯:	Diamond And Related Materials, v.139, Article 110303
显示于类别:	[行政單位] 456

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