NHSE Software Catalog

Quantum Chemical Simulations of Doped Aerogels as Catalysts

abstract

Molecular hydrogen is a virtually pollution free fuel. It can react with
atmospheric oxygen to form water. This reaction releases a considerable
amount of energy and could be used in place of gasoline for transportation.
Unfortunately, hydrogen is a gas under all but the most extreme conditions,
so using H2 gas would require high pressure storage tanks in order to get
enough fuel on a vehicle to travel a significant distance.
One idea being explored at LLNL and at the National Renewable Energy
Laboratory in Colorado is to store hydrogen by absorbing onto carbon.
Calculations are being performed at LLNL to explore the strength of the
forces that hold hydrogen in these tubes.

description

http://www.llnl.gov/liv_comp/meiko/apps/calef/calef.html

contact

Dan Calef / dan_calef@quickmail.llnl.gov

keywords

simulation; application program; quantum chemistry

publication-date

01 November 1994

application

hydrogen storage