Generation of nanopores during desorption of NH3 from Mg(NH3)6Cl2

Jens S Hummelshøj; Rasmus Zink Sørensen; Marina Yu Kustova; Tue Johannessen; Jens K Nørskov; Claus Hviid Christensen

doi:10.1021/ja0556070

Generation of nanopores during desorption of NH3 from Mg(NH3)6Cl2

J Am Chem Soc. 2006 Jan 11;128(1):16-7. doi: 10.1021/ja0556070.

Authors

Jens S Hummelshøj¹, Rasmus Zink Sørensen, Marina Yu Kustova, Tue Johannessen, Jens K Nørskov, Claus Hviid Christensen

Affiliation

¹ Center for Atomic-Scale Materials Physics (CAMP), Department of Physics, Building 307, Technical University of Denmark, DK-2800 Lyngby, Denmark.

PMID: 16390099
DOI: 10.1021/ja0556070

Abstract

It is shown that nanopores are formed during desorption of NH3 from Mg(NH3)6Cl2, which has been proposed as a hydrogen storage material. The system of nanopores facilitates the transport of desorbed ammonia away from the interior of large volumes of compacted storage material. DFT calculations show that there exists a continuous path from the initial Mg(NH3)6Cl2 material to MgCl2 that does not involve large-scale material transport. Accordingly, ammonia desorption from this system is facile.