Unconventional stable stoichiometry of vanadium peroxide

Literature Information

Publication Date 2020-04-28
DOI 10.1039/D0CP01337D
Impact Factor 3.676
Authors

Xin Du, Jing Zhang, Hong Yu, Jianyan Lin, Shoutao Zhang, Guochun Yang


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Abstract

Peroxides have attracted considerable attention due to their intriguing electronic properties and diverse applications. However, only a few transition metal peroxides have been known thus far, limiting the variety of peroxide examples. Here, we demonstrate the stabilization of peroxides in the O-rich V–O system through first-principles calculations coupled with a swarm-intelligence structure search. As well as reproducing the known stoichiometries of VO, V2O3, VO2, and V2O5, two hitherto unknown V2O and VO4 stoichiometries are predicted to be thermodynamically stable at megabar pressures. VO4 has the highest oxygen content among the known peroxides to date. More interestingly, its electronic band gap increases with pressure, originating from the pressure-induced decrease of O–O bonding length in the peroxide group. V-rich V2O exhibits superconductivity, becoming the first example in the V–O system. Our work not only unravels the unusual vanadium peroxide, but also provides further insight into the diverse electronic properties of vanadium oxides under high pressure.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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