Ab-initio investigation of adsorption of CO and CO₂ molecules on graphene: Role of intrinsic defects on gas sensing

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• 作者：Nacir Tit^a ; ^b ; ^{ntit@uaeu.ac.ae} ; Khadija Said^a ; Nadin M. Mahmoud^a ; ^c ; Summayya Kouser^d ; Zain H. Yamani^b
• 关键词：81.05.U ; 81.05.ue ; 68.43.Fg ; 68.43.Mn
• 刊名：Applied Surface Science
• 出版年：2017
• 出版时间：1 February 2017
• 年：2017
• 卷：394
• 期：Complete
• 页码：219-230
• 全文大小：3489 K
• 卷排序：394

文摘

Absorptions of CO and CO2 molecules on graphene are studied using DFTB and QE. CO and CO2 molecules can alter chemisorption on vacancy of graphene. Vacancy-defected graphene is highly sensitive and selective toward detection of CO. Normalized Conductance varies linearly with CO or CO2 gas doses in consistency with experimental data.