Abstracts Book - IMRC 2018

• SA1-P009
FIRST PRINCIPLES CALCULATIONS OF ADSORPTION OF
CHLORINATED ORGANIC COMPOUNDS ON SINGLE CARBON
NANOTUBES
Dante Hernández Andrade 1 , José de Jesús Pelayo Cárdenas 1 , Ariadna Sanchez Castillo 1
1 Universidad Autónoma del Estado de Hidalgo, Escuela Superior de Apan, Mexico.
Carbon nanotubes (CNTs) have been widely studied because of their potential
applications in many fields including conductive and high-strength composites,
energy storage and energy conversion devices, sensors, field emission displays,
hydrogen storage media, etc. Lately, carbon nanotubes have been identified as
potential sorbents for the remediation of various organic and inorganic
pollutants. These materials have even demonstrated a superior adsorption
capability to that of activated carbon. Applications depend on our
understanding about contaminants adsorption on CNTs. The understading of
intermolecular interactions that contribute to efficient remediation is needed
for custom, scalable field design of purification systems for a wide range of
contaminants. One particular method to determine these intermolecular forces
would be to tune the CNT diameter. However, the dependence of adsorption on
CNT diameter is an under-explored area where curvature effects, wall repulsion,
and cohesive packing would contribute to specific variance for a molecule. In
this work we carried out a systematic first principles calculation study of
adsorption of chlorinated organic contaminants on nanotubes with diferent
diameters to determine the dependence of nanotube diameter on adsorption
of these molecules.
Keywords: Carbon nanotubes, Remediation, Chlorinated Organic Compounds
Presenting authors email: dante.guitar.09@gmail.com