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https://ir.cnu.edu.tw/handle/310902800/34844
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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 |
| 顯示於類別: | [行政單位] 456
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