Mechanism of Li Adsorption On Carbon Nanotube-Fullerene Hybrid System: A First-Principles Study

Nanomaterials for Energy Applications
2011 AIChE Annual Meeting
AIChE Annual Meeting
October 16, 2011 - 8:00pm

The lithium (Li) adsorption mechanism on the metallic (5,5) single wall carbon nanotube (SWCNT)-fullerene (C60) hybrid material system is investigated using first-principles method. It is found that the Li adsorption energy (-2.649 eV) on the CNT-C60 hybrid system is lower than that on the peapod system (-1.837 eV) and the bare CNT (-1.720 eV), indicating that the Li adsorption on the CNT-C60 hybrid system is more stable than on the peapod or bare CNT system. This is due to the C60 of high electron affinity and the charge redistribution after mixing CNT with C60. In order to estimate how efficiently Li can utilize the vast surface area of the hybrid system for increasing energy density, the Li adsorption energy is calculated as a function of the adsorption positions around the CNT-C60 hybrid system. It turns out that Li preferably occupies the mid-space between C60 and CNT and then wraps up the C60 side and subsequently the CNT side. It is also found that the electronic properties of the CNT-C60 system, such as band structure, molecular orbital and charge distribution, are influenced by the Li adsorption as a function of the number of Li atoms. From the results, it is expected that the CNT-C60 hybrid system has enhanced the charge transport properties in addition to the Li adsorption, compared to both CNT and C60.
Professional Development Hours
0.5 PDHs
You will be able to download and print a certificate for these PDH credits once the content has been viewed. If you have already viewed this content, please click here to login.
Presenter(s): 

Would you like to access this content?

No problem. You just have to complete the following steps.

You have completed 0 of 2 steps.

  1. Log in

    You must be logged in to view this content. Log in now.

  2. Purchase Technical Presentation

    You must purchase this technical presentation using one of the options below.
    If you already purchased this content recently, please click here to refresh the system's record of ownerships.

Pricing

Credits 0.5 Use credits
List Price $25.00 Buy now
AIChE Members $15.00 Buy now
AIChE Undergraduate Student Members Free Free access
AIChE Graduate Student Members Free Free access
Related Topics: