NIST Center for Neutron Research Materials Science and Engineering Laboratory NIST Center for Neutron Research National Institute of Standards and Technology
Welcome to Dr. Yildirim's Hydrogen Storage Website

H2 Storage Projects

Transition Metal-Decorated Nanotubes and C 60; high-capacity hydrogen storage medium

Introduction | Dissociative Absorption of H2 | Molecular Absorption | 4th top-H2 | The lowest energy isomer | Bonding Mechanism | Does Pt/Pd also work? | MD simulations | High concentration metal-coverages | Ti-decorated C60 | Conclusions

Dissociative Adsorption of a single H2 over Ti-SWNT


Figure shows the energy variation as a single H2 molecule approaches t80Ti. The energy first decreases slowly as the hydrogen gets closer to the nanotube and Ti. However, as the charge overlap gets large, the H2 molecule is attracted towards the Ti atom with a sudden decrease in the energy. At this point, the H2 molecule is still intact with a significantly increased H-H bond length of 0.86 . The second sudden decrease in energy is achieved by dissociating the H2 molecule into two H atoms. At this point, the H-H distance increases from 0.86 to 2.71 . The interaction between H2 and t80Ti is always attractive and therefore H2 is absorbed onto a Ti atom without any energy barrier. The energy gain through this dissociative adsorption is about 0.83 eV with respect to spin-polarized calculations for the isolated H2 and t80Ti systems.

<< First | < Previous Next > | Last >>

Address :
Taner Yildirim
Building 235 - E112
NIST Center for Neutron Research
National Institute of Standards and Technology
Gaithersburg, MD 20899
Phone : (301) 975-6228
FAX : (301) 921-9847
Click to Send Email

Last updated: Thursday 02nd 2007f August 2007
Today's date: Monday 24th 2019f June 2019
Number of visitors so far is 44668