Assessing the density functional theory in the hydrogen storage problem

J Nanosci Nanotechnol. 2008 Jun;8(6):3091-6. doi: 10.1166/jnn.2008.107.


A variety of high and low level ab-initio calculations have been performed to calculate hydrogen's physisorption binding energy on carbon nanotube's walls. This study focuses on the performance of several functionals on treating the H2-carbon nanotube interaction within the Density Functional Theory. Our results show that the behavior of the exchange functional in the low density region plays an important role in describing this weak van der Waals type of interaction. By comparing the binding energy values obtained on each theoretical level and interpreting the results in terms of %wt percentages of hydrogen storage using the Langmuir isotherms, we proposed possible ways to treat computationally the hydrogen storage problem within the DFT.