Adsorption and dissociation of hydrogen peroxide on the defected carbon nanotubes

作者：Omidi Mohammad Hassan; Soleymanabadi Hamed; Bagheri Zargham^*

来源：Structural Chemistry, 2015, 26(2): 485-490.

DOI：10.1007/s11224-014-0513-4

• Ab initio
• Adsorption
• Carbon nanotube
• Hydrogen peroxide

Density functional calculations have been performed on the structural and electronic properties of the pristine and Stone-Wales-defected (SW) carbon nanotubes (CNT) with and without the adsorption of a H2O2 molecule. H2O2 interacts with the pristine CNT weakly, releasing energy of about 2.9 kcal/mol, but it presents a bit higher reactivity toward the SW-defected CNT. However, the adsorption of the H2O2 molecule on the SW-CNT is still very weak because of its small adsorption energy, large binding distance, and small charge transfer. To enhance the reactivity, a Si-Si pair is doped at the center of a SW defect, forming a Si-2-SW-CNT. In this case, a strong adsorption is found with a large E (ad) of 155.6 kcal/mol, and a short bond length in comparison with the SW-CNT. It also was shown that the H2O2 molecule could be reduced into the OH on the Si-2-SW-CNT without significant change in the electronic properties of the tube.

• 出版日期2015-4