Porous nanotube network: a novel 3-D nanostructured material with enhanced hydrogen storage capacity
- 10 December 2010
- journal article
- Published by Royal Society of Chemistry (RSC) in Chemical Communications
- Vol. 47 (8), 2303-2305
- https://doi.org/10.1039/c0cc03002c
Abstract
A multiscale theoretical approach (ab initio and Grand Canonical Monte Carlo calculations) was used to investigate hydrogen storage in a novel three-dimensional carbon nanostructure. Our results show that a large-pore PNN can overpass the gravimetric capacity of 20% at 77 K while a Li-doped PNN can reach the value of 8% at room temperature.Keywords
This publication has 31 references indexed in Scilit:
- Designing 3D COFs with Enhanced Hydrogen Storage CapacityNano Letters, 2010
- Enhancement of Hydrogen Adsorption in Metal−Organic Frameworks by the Incorporation of the Sulfonate Group and Li Cations. A Multiscale Computational StudyJournal of the American Chemical Society, 2009
- Computer Simulation of the Adsorption of Light Gases in Covalent Organic FrameworksLangmuir, 2007
- Molecular Hydrogen Interaction with IRMOF-1: A Multiscale Theoretical StudyThe Journal of Physical Chemistry C, 2007
- Design and Construction of a 2D Metal Organic Framework with Multiple Cavities: A Nonregular Net with a Paracyclophane that Codes for Multiply Fused NodesJournal of the American Chemical Society, 2005
- Strategies for Hydrogen Storage in Metal–Organic FrameworksAngewandte Chemie International Edition, 2005
- CoNTub: An Algorithm for Connecting Two Arbitrary Carbon NanotubesJournal of Chemical Information and Computer Sciences, 2004
- Why Alkali-Metal-Doped Carbon Nanotubes Possess High Hydrogen UptakeNano Letters, 2001
- High H 2 Uptake by Alkali-Doped Carbon Nanotubes Under Ambient Pressure and Moderate TemperaturesScience, 1999
- Fully optimized contracted Gaussian basis sets for atoms Li to KrThe Journal of Chemical Physics, 1992