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High-pressure Sapphire Cell for Phase Equilibria Measurements of CO2/Organic/Water Systems

High-pressure Sapphire Cell for Phase Equilibria Measurements of CO₂/Organic/Water Systems

Published on: January 24, 2014

Elusive AuF in the solid state as accessed via high pressure comproportionation.

Dominik Kurzydłowski¹, Wojciech Grochala

¹Faculty of Chemistry, University of Warsaw, Pasteur 1, Warsaw 02093, Poland. d.kurzydlowski@student.uw.edu.pl

Chemical Communications (Cambridge, England)

|February 23, 2008

Summary

Density Functional Theory (DFT) calculations suggest gold(I) fluoride (AuF) can be synthesized under high pressure. This new material may be stable at lower pressures in a bent chain structure.

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$Synthesis and Microdiffraction at Extreme Pressures and Temperatures$

Synthesis and Microdiffraction at Extreme Pressures and Temperatures

Published on: October 7, 2013

Area of Science:

Inorganic Chemistry
Materials Science
Computational Chemistry

Background:

Gold fluorides are of interest due to their unique bonding and potential applications.
Previous studies have explored various gold-fluorine compounds under different conditions.

Purpose of the Study:

To computationally investigate the potential synthesis and stability of a gold(I) fluoride (AuF) compound.
To determine the conditions required for the formation and preservation of AuF.

Main Methods:

Utilized Density Functional Theory (DFT) calculations to model the reaction pathway and structural properties.
Simulated high-pressure synthesis conditions and subsequent pressure quenching.

Main Results:

DFT calculations predict that AuF can be synthesized from AuF3 and Au in a 1:2 ratio at approximately 22.6 GPa.
The synthesized AuF is predicted to be stable down to at least 5 GPa.
The stable structure at lower pressures is identified as the Cmcm (bent chain) phase.

Conclusions:

The study provides a theoretical basis for the synthesis of a novel gold(I) fluoride compound.
High-pressure synthesis followed by quenching is a viable strategy for obtaining AuF.
The Cmcm structure represents a potentially stable low-pressure form of AuF.