Theoretical Study of Interaction Between Methanol and Metal Encapsulated Single Walled Carbon Nanotubes

• Published in: Journal of inorganic and organometallic polymers and materials Vol. 29; no. 2; pp. 465 - 476
• Main Authors: Kalantari Fotooh, Forough, Askari Baghemiyani, Tayebeh
• Format: Journal Article
• Language: English
• Published: New York Springer US 15.03.2019; Springer Nature B.V
• Subjects: Adsorption; Chemistry; Chemistry and Materials Science; Comparative studies; Density functional theory; Encapsulation; Inorganic Chemistry; Magnetic properties; Methanol; Nickel; Organic Chemistry; Palladium; Polymer Sciences; Single wall carbon nanotubes; Transition metals; Band structures; Density of states; Transition metals; DFT calculations; Nanotube
• ISSN: 1574-1443; 1574-1451
• DOI: 10.1007/s10904-018-1018-1

Interaction of methanol (MeOH) with the outer (exohedral) and inner (endohedral) sides of (10, 0) single walled carbon nanotube (SWCNT) and transition metal (Ni, Pd) encapsulated SWCNT were investigated using density functional theory (DFT). MeOH was inserted to the nanotube from both –CH 3 and –OH sides and all structures were fully relaxed. Binding energies show the exothermic interaction of MeOH and SWCNT which increases by inserting Metals to SWCNT. It was found that Endohedral adsorption is more favored over the exohedral one in all structures. Electronic results show a few modifications in band structures and density of states of pristine SWCNT. However endohedral adsorption of MeOH to Ni@SWCNT alters its electronic and magnetic properties. Methanol adsorption reduces the band gap of Pd@SWCNT too. Spin polarized partial densities of states (PDOS) were also investigated for further comparative studies. According to our results Ni or Pd encapsulated SWCNT are expected to be a potential candidate for MeOH adsorption.