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Energy & Environmental Science Vol - 3 Issue - 3

Energy & Environmental Science Vol - 3 Issue - 2

Energy & Environmental Science Vol -2

Energy & Environmental Science Vol -1

Ammonia dynamics in magnesium ammine from DFT and neutron scattering

Content Provider	Royal Society of Chemistry (RSC)
Author	Tekin, Adem Vegge, Tejs Sveinbjörnsson, Dadi Jacobsen, Hjalte S. Hummelshøj, Jens S. Blanchard, Didier Nørskov, Jens K.
Copyright Year	2010
Abstract	Energy storage in the form of ammonia bound in metal salts, so-called metal ammines, combines high energy density with the possibility of fast and reversible NH3 ab- and desorption kinetics. The mechanisms and processes involved in the NH3 kinetics are investigated by density functional theory (DFT) and quasielastic neutron scattering (QENS). The crystal structures of Mg(NH3)nCl2 with n = 6, 2, 1, which contains up to 9.19 wt % hydrogen and 0.115 kg hydrogen L−1, are first analyzed using an algorithm based on simulated annealing (SA), finding all the experimentally known structures and predicting the C2/m structure for the uncharacterized low temperature phase of Mg(NH3)6Cl2. It is found from DFT that the rotation of ammonia in the hexammine complex (n = 6) requires an activation energy of 0.09 eV in the low temperature phase of Mg(NH3)6Cl2 and 0.002–0.12 eV in the high temperature phases; effectively having free rotors as observed experimentally. The findings are supported by the QENS data, which identify C3 rotations of NH3 in the low temperature phase with an activation energy of 0.09 eV. The calculated diffusion rates were found to be 106–107 Hz at the desorption temperatures for all n = 6, 2, 1 systems. DFT calculations involving bulk diffusion of NH3 correctly reproduces the trends observed in the experimental desorption enthalpies. In particular, for n = 6, 2, 1, there is a good agreement between activation barriers and experimental enthalpies. These results indicate that the desorption of NH3 is likely to be diffusion limited.
Starting Page	448
Ending Page	456
Page Count	9
File Format	HTM / HTML PDF
ISSN	17545692
Volume Number	3
Issue Number	4
Journal	Energy & Environmental Science
DOI	10.1039/b921442a
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Energy storage Ammonia Energy density Density functional theory Neutron Hydrogen Algorithm Simulated annealing Activation energy Electronvolt Diffusion
Content Type	Text
Resource Type	Article
Subject	Environmental Chemistry Pollution Renewable Energy, Sustainability and the Environment Nuclear Energy and Engineering

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