Stability of Proton Superoxide and its Superionic Transition Under High Pressure
Abstract Under extreme conditions, condensed matters are subject to undergo a phase transition and there have been many attempts to find another form of hydroxide stabilized over H2O. Here, using Density Functional Theory (DFT)‐based crystal structure prediction including zero‐point energy, it is th...
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| Format: | Article |
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Wiley
2025-03-01
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| Series: | Advanced Science |
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| Online Access: | https://doi.org/10.1002/advs.202415387 |
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| author | Zifan Wang Wenge Yang Duck Young Kim |
| author_facet | Zifan Wang Wenge Yang Duck Young Kim |
| author_sort | Zifan Wang |
| collection | DOAJ |
| description | Abstract Under extreme conditions, condensed matters are subject to undergo a phase transition and there have been many attempts to find another form of hydroxide stabilized over H2O. Here, using Density Functional Theory (DFT)‐based crystal structure prediction including zero‐point energy, it is that proton superoxide (HO2), the lightest superoxide, can be stabilized energetically at high pressure and temperature conditions. HO2 is metallic at high pressure, which originates from the 𝜋* orbitals overlap between adjacent superoxide anions (O2−). By lowering pressure, it undergoes a metal‐to‐insulator transition similar to LiO2. Ab initio molecular dynamics (AIMD) calculations reveal that HO2 becomes superionic with high electrical conductivity. The possibility of creating hydrogen‐mixed superoxide at lower pressure using a (Lix,H1‐x)O2 hypothetical structure is also proposed. This discovery bridges gaps in superoxide and superionicity, guiding the design of various H‐O compounds under high pressure. |
| format | Article |
| id | doaj-art-f64fa43575a14a32b8fcdc569293ea3a |
| institution | OA Journals |
| issn | 2198-3844 |
| language | English |
| publishDate | 2025-03-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advanced Science |
| spelling | doaj-art-f64fa43575a14a32b8fcdc569293ea3a2025-08-20T02:35:35ZengWileyAdvanced Science2198-38442025-03-01129n/an/a10.1002/advs.202415387Stability of Proton Superoxide and its Superionic Transition Under High PressureZifan Wang0Wenge Yang1Duck Young Kim2Center for High Pressure Science & Technology Advanced Research (HPSTAR) Shanghai 201203 P.R. ChinaCenter for High Pressure Science & Technology Advanced Research (HPSTAR) Shanghai 201203 P.R. ChinaCenter for High Pressure Science & Technology Advanced Research (HPSTAR) Shanghai 201203 P.R. ChinaAbstract Under extreme conditions, condensed matters are subject to undergo a phase transition and there have been many attempts to find another form of hydroxide stabilized over H2O. Here, using Density Functional Theory (DFT)‐based crystal structure prediction including zero‐point energy, it is that proton superoxide (HO2), the lightest superoxide, can be stabilized energetically at high pressure and temperature conditions. HO2 is metallic at high pressure, which originates from the 𝜋* orbitals overlap between adjacent superoxide anions (O2−). By lowering pressure, it undergoes a metal‐to‐insulator transition similar to LiO2. Ab initio molecular dynamics (AIMD) calculations reveal that HO2 becomes superionic with high electrical conductivity. The possibility of creating hydrogen‐mixed superoxide at lower pressure using a (Lix,H1‐x)O2 hypothetical structure is also proposed. This discovery bridges gaps in superoxide and superionicity, guiding the design of various H‐O compounds under high pressure.https://doi.org/10.1002/advs.202415387high pressurephase transitionsuperionicitysuperoxides |
| spellingShingle | Zifan Wang Wenge Yang Duck Young Kim Stability of Proton Superoxide and its Superionic Transition Under High Pressure Advanced Science high pressure phase transition superionicity superoxides |
| title | Stability of Proton Superoxide and its Superionic Transition Under High Pressure |
| title_full | Stability of Proton Superoxide and its Superionic Transition Under High Pressure |
| title_fullStr | Stability of Proton Superoxide and its Superionic Transition Under High Pressure |
| title_full_unstemmed | Stability of Proton Superoxide and its Superionic Transition Under High Pressure |
| title_short | Stability of Proton Superoxide and its Superionic Transition Under High Pressure |
| title_sort | stability of proton superoxide and its superionic transition under high pressure |
| topic | high pressure phase transition superionicity superoxides |
| url | https://doi.org/10.1002/advs.202415387 |
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