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

Taras Palasyuk (), Ivan Troyan, Mikhail Eremets (), Vadym Drozd, Sergey Medvedev, Patryk Zaleski–Ejgierd (), Ewelina Magos–Palasyuk, Hongbo Wang, Stanimir A. Bonev, Dmytro Dudenko and Pavel Naumov
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Taras Palasyuk: Max Planck Institute for Chemistry
Ivan Troyan: Max Planck Institute for Chemistry
Mikhail Eremets: Max Planck Institute for Chemistry
Vadym Drozd: Florida International University
Sergey Medvedev: Max Planck Institute for Chemical Physics of Solids
Patryk Zaleski–Ejgierd: Institute of Physical Chemistry PAS
Ewelina Magos–Palasyuk: Institute of Physical Chemistry PAS
Hongbo Wang: Max Planck Institute for Chemistry
Stanimir A. Bonev: Lawrence Livermore National Laboratory
Dmytro Dudenko: Max Planck Institute for Polymer Research
Pavel Naumov: A. V. Shubnikov Institute of Crystallography, Russian Academy of Sciences

Nature Communications, 2014, vol. 5, issue 1, 1-7

Abstract: 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 ~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.

Date: 2014
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DOI: 10.1038/ncomms4460

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