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

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http://pubman.mpdl.mpg.de/cone/persons/resource/persons101169

Palasyuk,  Taras
Biogeochemistry, Max Planck Institute for Chemistry, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons101323

Troyan,  Ivan
Biogeochemistry, Max Planck Institute for Chemistry, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons100925

Eremets,  Mikhail
Biogeochemistry, Max Planck Institute for Chemistry, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons138605

Wang,  Hongbo
Biogeochemistry, Max Planck Institute for Chemistry, Max Planck Society;

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Citation

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.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0024-B389-F
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.