期刊
SENSORS AND ACTUATORS B-CHEMICAL
卷 151, 期 1, 页码 56-64出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.snb.2010.09.054
关键词
Pd-doped SWCNT; Gas sensor; Charge transfer; Adsorption
资金
- State Key Lab of Urban Water Resource and Environment (HIT) [2009TS01]
- Fundamental Research Funds for the Central Universities [HIT.NSRIF.2009083]
- State Key laboratory of Supramolecular Structure and Materials [SKLSSM 201007]
- Research Fund for the Doctoral Program of Higher Education of China [200801831004]
The adsorption of three types of gas molecules (SO2, CH3OH, and CH4) on to Pd-doped (5,5) single-walled carbon nanotubes (Pd-SWCNTs) has been investigated within density functional theory. The Pd-SWCNTs can be utilized as good sensors for the three types of small molecules due to strong binding energy and large electron charge transfer between the Pd-SWCNTs and these small molecules. The adsorption features of the three types of molecules are all different from one another. The adsorption of SO2 and CH3OH on to the Pd-SWCNTs is attributed to chemical adsorption and physical adsorption, respectively, while the interaction between CH4 and the Pd-SWCNT is electrostatic interaction and a bound complex of (Pd-SWCNT)-(CH4)(+) forms due to charge transfer between them. Density of states and molecular orbital of the Pd-SWCNT and M-Pd-SWCNT (M = SO2, CH3OH, and CH4) were analyzed to interpret the changes in electronic structure, conductivity, and binding energy upon adsorption. (C) 2010 Elsevier B.V. All rights reserved.
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