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Pressure-Induced Stable Beryllium Peroxide.

Shoutao Zhang1, Fei Li1, Haiyang Xu1

  • 1Centre for Advanced Optoelectronic Functional Materials Research and Key Laboratory for UV Light-Emitting Materials and Technology of Ministry of Education, Northeast Normal University , Changchun 130024, China.

Inorganic Chemistry
|April 12, 2017
PubMed
Summary
This summary is machine-generated.

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High pressure enables the synthesis of beryllium peroxide (BeO2) from beryllium oxide (BeO) and oxygen. This novel compound exhibits a stable peroxide group and unique electronic properties under extreme pressure conditions.

Area of Science:

  • Materials Science
  • High-Pressure Physics
  • Computational Chemistry

Background:

  • Beryllium oxides are well-studied at ambient conditions, but beryllium peroxide (BeO2) has remained elusive.
  • High pressure is a powerful method for discovering novel materials with unusual stoichiometries and properties.
  • Understanding the behavior of beryllium-oxygen systems under pressure is crucial for materials discovery.

Purpose of the Study:

  • To computationally investigate the possibility of synthesizing beryllium peroxide (BeO2) under high pressure.
  • To determine the stable structure, properties, and phase diagram of BeO2 at high pressures.
  • To explore the chemical bonding and electronic behavior of BeO2 under pressure.

Main Methods:

  • Employed swarm structural searches combined with first-principles calculations.

Related Experiment Videos

  • Investigated the Be-O binary system across a pressure range up to 300 GPa.
  • Analyzed chemical bonding and electronic band structure of the predicted BeO2 phase.

    • Main Results:

    • Predicted the synthesis of BeO2 from BeO and oxygen at pressures above 89.6 GPa.
    • Identified a stable FeS2-type structure for BeO2 containing a peroxide (O2^2-) group with an O-O bond length of 1.40 Å at 100 GPa.
    • Determined that BeO2 is a direct band gap nonmetal with an increasing band gap under pressure and constructed a comprehensive Be-O phase diagram.

    Conclusions:

    • Beryllium peroxide (BeO2) can be synthesized under high pressure, existing in a stable FeS2-type structure.
    • The stability of BeO2 is attributed to a network of ionic Be-O and covalent O-O bonds.
    • The discovery of BeO2 enriches the understanding of beryllium oxides and their behavior under extreme conditions.