Nitrogen-doped (6,0) carbon nanotubes: A comparative DFT study based on surface reactivity descriptors

作者：Esrafili Mehdi D^*

来源：Computational and Theoretical Chemistry, 2013, 1015: 1-7.

DOI：10.1016/j.comptc.2013.04.003

• Carbon nanotube
• Nitrogen-doping
• Electrostatic potential
• Average local ionization energy
• Local reactivity descriptors

A density functional theory study was carried out to investigate the electronic structure properties of pristine and nitrogen-doped (6,0) carbon nanotubes (CNTs). We examine the usefulness of local reactivity descriptors to predict the reactivity of carbon/nitrogen atom sites on the external surface of the tubes. The properties determined include the electrostatic potential V-S(r) and average local ionization energy (I) over bar (S)(r) on the surfaces of the investigated tubes. Our results reveal that the characteristic surface patterns and evaluated surface reactivity descriptors are considerably influenced by N-doping. Comparison with the (I) over bar (S,min) of the pristine CNT indicates correctly that in the N-doped models, the nitrogen atom tends to activate the surface toward electrophilic/radical attack. On the other hand, there is a good correlation between the minima of the local ionization energies and chemical shielding isotropy values at the sites of nitrogen atoms, indicating that (I) over bar (S,min) provides an effective means for rapidly and inexpensively assessing the chemical environments of the nitrogen sites of N-doped CNTs. These results should be useful for designing and developing metal-free catalyst based on N-doped CNTs.

• 出版日期2013-7-1