Investigation of Phase Stability of Magnesium Alanate for Hydrogen Storage From First Principles

International Congress on Energy (ICE)
AIChE Annual Meeting
October 30, 2012 - 3:15pm-3:40pm
Complex hydrides including alanates ([AlH4]) have recently gained attention as alternative hydrogen storage materials. Many of these materials have been known to release hydrogen upon contact with water; however, the hydrolysis reactions are highly irreversible, a process known as “one-pass” hydrogen storage. Nanostructuring and nanocatalysis have been accepted as promising methods to overcome the irreversible hydrogenation process. Thus, predicting which phases may be more stable as a function of nanoparticle size may contribute to nanostructuring complex hydrides for hydrogen storage applications. We have employed density functional theory (DFT) using the projector-augmented wave (PAW) method within the generalized gradient approximation (GGA) to calculate relatively smaller nanoparticles of magnesium alanate (Mg(AlH4)2) ranging from 1 to 2 nm. Based upon these results, cluster expansion and Monte Carlo simulation methods were developed to predict the phase stabilities of 2-10 nm Mg(AlH4)2 nanoparticles. Our calculations provide phase stability diagrams of Mg(AlH4)2 nanoparticles as a function of particle size and temperature. This study may help identify how the relative stability of different compounds (Mg(AlH4)2, MgH2, Al, and H2) evolves as a function of nanoparticle size and temperature, which will facilitate experimental studies to determine the thermodynamically favored reaction pathways for the hydrogenation/dehydrogenation processes of Mg(AlH4)2.
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.

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.


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 $15.00 Buy now
Related Topics: