Stability of xenon oxides at high pressures

Xenon, which is quite inert under ambient conditions, may become reactive under pressure. The possibility of the formation of stable xenon oxides and silicates in the interior of the Earth could explain the atmospheric missing xenon paradox. Using an ab initio evolutionary algorithm, we predict the...

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Bibliographic Details
Published in:Nature chemistry Vol. 5; no. 1; pp. 61 - 65
Main Authors: Zhu, Qiang, Jung, Daniel Y., Oganov, Artem R., Glass, Colin W., Gatti, Carlo, Lyakhov, Andriy O.
Format: Journal Article
Language:English
Published: London Nature Publishing Group UK 01.01.2013
Nature Publishing Group
Subjects:
639/638/263
639/638/563
Algorithms
Analytical Chemistry
Biochemistry
Chemical bonds
Chemistry
Chemistry/Food Science
Crystallography, X-Ray
Earth mantle
Genetic algorithms
High pressure
Inorganic Chemistry
Lower mantle
Organic Chemistry
Oxidation
Oxides
Oxides - chemistry
Physical Chemistry
Pressure
Quantum Theory
Silicates
Temperature
Xenon
Xenon - chemistry
ISSN:1755-4330, 1755-4349, 1755-4349
Online Access:Get full text
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Summary:Xenon, which is quite inert under ambient conditions, may become reactive under pressure. The possibility of the formation of stable xenon oxides and silicates in the interior of the Earth could explain the atmospheric missing xenon paradox. Using an ab initio evolutionary algorithm, we predict the existence of thermodynamically stable Xe–O compounds at high pressures (XeO, XeO 2 and XeO 3 become stable at pressures above 83, 102 and 114 GPa, respectively). Our calculations indicate large charge transfer in these oxides, suggesting that large electronegativity difference and high pressure are the key factors favouring the formation of xenon compounds. However, xenon compounds cannot exist in the Earth's mantle: xenon oxides are unstable in equilibrium with the metallic iron occurring in the lower mantle, and xenon silicates are predicted to decompose spontaneously at all mantle pressures (<136 GPa). However, it is possible that xenon atoms may be retained at defects in mantle silicates and oxides. Xenon is an inert element at ambient conditions but may become reactive under pressure. It has now been predicted that pressure stabilizes increasing oxidation states of Xe atoms (from Xe 0 to Xe 2+ to Xe 4+ to Xe 6+ ), and thus a series of compounds — XeO, XeO 2 and XeO 3 — become thermodynamically stable at megabar pressures.
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ISSN:1755-4330
1755-4349
1755-4349
DOI:10.1038/nchem.1497