A Theoretical Simulation of Deformed Carbon Nanotubes with Adsorbed Metal Atoms: Enhanced Reactivity by Deformation

TL;DR

This paper uses first-principles simulations to show that mechanical deformation of carbon nanotubes significantly increases their chemical reactivity, especially with adsorbed metal atoms, leading to strong chemisorption and structural modifications.

Contribution

It introduces a theoretical simulation approach demonstrating how deformation enhances the chemical reactivity of carbon nanotubes with metal atoms, revealing new reaction pathways.

Findings

Deformation enhances nanotube reactivity with metal atoms.

Strong chemisorption observed on defected nanotubes.

Deformed nanotubes exhibit bond-breaking and wall opening.

Abstract

First-principles simulations were performed to investigate reaction of carbon nanotubes with adsorbed metal atoms. Mechanical modification of their structures enhances chemical reactivity of carbon nanotubes. Adsorption of a tungsten, tantalum, or niobium atom on a (5, 0) nanotube with a Stone-Wales defect was shown to have characteristically strong chemisorption. Bond-breaking in the carbon-carbon network and formation of a local metal-carbon complex were observed during the simulation. Adsorption of W, Ta, Ni or Mo on a twisted (5, 0) nanotube showed a preferred breaking of several bonds, even creating an opening in the wall. The enhanced chemical reactivity of deformed nanotubes is characterized by formation of a metal-carbon complex. Applications of the reaction are suggested.