Defect-Induced Chemisorption of NOz on Carbon Nanotubes: A Density Functional Study
The interactions of Nox (x= 1,2,3) with the defect site of carbon nanotube (CNTS) were studied by the density functional methodology. The optimized geometries, binding energies, and electronic structures of their complexes were determined based on DFT calculations implemented in DMol3 and CASTEP packages. Present results show that the interactions of Nox (x= 1,2,3) with an active site from a single vacancy or topological defect on the sidewall lead to covalent association with the larger binding energy in comparison with the perfect carbon nanotube. There are notable charge transfers from NOX to the carbon nanotube in the chemisorption of NOX (x=l,2,3), which may modify the density of state near Fermi level of CNTS. The cooperation effect of two molecules (2NO2 or NO2+NO3) on adsorption has been observed. Possible reaction mechanisms of adsorbed species were also investigated and corresponding thermodynamic properties for these surface processes were determined on the basis of extensive DFT calculations.
Shaobin Tang Zexing Cao
Department of Chemistry and State Key Laboratory of Physical Chemistry of Solid Surfaces, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China
国际会议
广州
英文
979-979
2008-11-01（万方平台首次上网日期，不代表论文的发表时间）