A DFT comparative study of single and double SO2 adsorption on Pt-doped and Au-doped single-walled carbon nanotube

被引:100
作者
Yoosefian, Mehdi [1 ]
Zahedi, Mansour [2 ]
Mola, Adeleh [3 ,4 ]
Naserian, Samira [2 ]
机构
[1] Grad Univ Adv Technol, Dept Chem, Kerman, Iran
[2] Shahid Beheshti Univ, Fac Sci, Dept Chem, Tehran 19839, Iran
[3] Payame Noor Univ, Dept Chem, Mashhad, Iran
[4] Kerman Univ Med Sci, Fac Pharm, Dept Med Chem, Kerman, Iran
关键词
SO2; adsorption; DFT; Sensor; NBO; Chemical properties; INTRAMOLECULAR HYDROGEN-BOND; AB-INITIO; MOLECULAR-CONFORMATIONS; STRENGTH; SENSOR;
D O I
10.1016/j.apsusc.2015.05.088
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Adsorption of single and double SO2 gas molecule(s) s) on the surface of Pt-doped and Au-doped (5,5) single-walled carbon nanotubes (Pt/CNT-V and Au/CNT-V) were investigated by using density functional theory (DFT) at B3LYP/LANL2DZ level. The results showed the following: firstly, adsorption on Au/CNT-V is independent of special orientation, secondly, SO2 adsorption on Pt/CNT-V in single case is stronger than Au/CNT-V, and finally, adsorption of the first molecule influences adsorption of the second one. Upon adsorption of SO2 molecule( s), the energy gap of Pt/CNT-V were considerably reduced, resulting in enhanced electrical conductivity but in Au/CNT-V, despite of adsorption energy similar to Pt/CNT-V, E-g slightly increased. In order to consider the effect of adsorption on electronic properties, DOS and PDOS calculations were performed. Moreover, NBO analysis was done to reach more understanding about intermolecular interactions. In conclusion, chemical reactivity was investigated in terms of chemical hardness, softness and work function (phi). (C) 2015 Elsevier B.V. All rights reserved.
引用
收藏
页码:864 / 869
页数:6
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