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  Ammonia as a case study for the spontaneous ionization of a simple hydrogen-bonded compound

Palasyuk, T., Troyan, I., Eremets, M., Drozd, V., Medvedev, S., Zaleski-Ejgierd, P., et al. (2014). Ammonia as a case study for the spontaneous ionization of a simple hydrogen-bonded compound. Nature Communications, 5: 3460. doi:10.1038/ncomms4460.

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 Creators:
Palasyuk, Taras1, Author              
Troyan, Ivan1, Author              
Eremets, Mikhail1, Author              
Drozd, Vadym2, Author
Medvedev, Sergey2, Author
Zaleski-Ejgierd, Patryk2, Author
Magos-Palasyuk, Ewelina2, Author
Wang, Hongbo1, Author              
Bonev, Stanimir A.2, Author
Dudenko, Dmytro2, Author
Naumov, Pavel2, Author
Affiliations:
1Biogeochemistry, Max Planck Institute for Chemistry, Max Planck Society, ou_1826286              
2external, ou_persistent22              

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 Abstract: Modern ab initio calculations predict ionic and superionic states in highly compressed water and ammonia. The prediction apparently contradicts state-of-the-art experimentally established phase diagrams overwhelmingly dominated by molecular phases. Here we present experimental evidence that the threshold pressure of similar to 120 GPa induces in molecular ammonia the process of autoionization to yet experimentally unknown ionic compound-ammonium amide. Our supplementary theoretical simulations provide valuable insight into the mechanism of autoionization showing no hydrogen bond symmetrization along the transformation path, a remarkably small energy barrier between competing phases and the impact of structural rearrangement contribution on the overall conversion rate. This discovery is bridging theory and experiment thus opening new possibilities for studying molecular interactions in hydrogen-bonded systems. Experimental knowledge on this novel ionic phase of ammonia also provides strong motivation for reconsideration of the theory of molecular ice layers formation and dynamics in giant gas planets.

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 Dates: 2014-03
 Publication Status: Published online
 Pages: -
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 Table of Contents: -
 Rev. Type: -
 Identifiers: ISI: 000334300400043
DOI: 10.1038/ncomms4460
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Title: Nature Communications
  Abbreviation : Nat. Commun.
Source Genre: Journal
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Publ. Info: London : Nature Publishing Group
Pages: - Volume / Issue: 5 Sequence Number: 3460 Start / End Page: - Identifier: ISSN: 2041-1723
CoNE: https://pure.mpg.de/cone/journals/resource/2041-1723