Adsorption of formaldehyde molecule on Stone-Wales defected graphene doped with Cr, Mn, and Co: A theoretical study

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• 作者：Qingxiao Zhou ; Chaoyang Wang ; Zhibing Fu ; Yongjian Tang ; Hong Zhang
• 关键词：Density functional theory ; Stone&ndash ; Wales defect ; Adsorption ; H2CO molecule ; Graphene
• 刊名：Computational Materials Science
• 出版年：15 February, 2014
• 年：2014
• 卷：83
• 期：Complete
• 页码：398-402
• 全文大小：1220 K

文摘

Adsorption of H₂CO molecule on Cr, Mn and Co doped Stone-Wales defected graphene were theoretically studied using density functional theory (DFT) method. It was found that H₂CO molecule had no considerable interaction with perfect or SW-defected graphene, but the presence of Stone-Wales defect in graphene enhanced the adsorption of H₂CO, which exhibited larger binding energy and smaller bond distance. Chemisorptions were observed on the transition metal (TM) atoms (Cr, Mn and Co) doped structures. Compared with TM-doped perfect graphene, the binding energy of H₂CO molecule on TM-doped defective graphene can be enlarged by the introduction of SW-defect. The density of states (DOS) showed that the contribution of hybridization between O atom of H₂CO molecule and transition metal atom is mainly from the p or d orbitals. Furthermore, adsorption of H₂CO affected the electronic conductance of the Cr and Mn doped defective graphene, which can be seen signal of gas sensor. It is expected that the results could provide useful information for the design of H₂CO sensing devices.