Decomposition Products of Phosphine Under Pressure: PH2 Stable and Superconducting?

Journal of the American Chemical Society
Andrew ShampEva Zurek

Abstract

Evolutionary algorithms (EAs) coupled with density functional theory (DFT) calculations have been used to predict the most stable hydrides of phosphorus (PHn, n = 1-6) at 100, 150, and 200 GPa. At these pressures phosphine is unstable with respect to decomposition into the elemental phases, as well as PH2 and H2. Three metallic PH2 phases were found to be dynamically stable and superconducting between 100 and 200 GPa. One of these contains five formula units in the primitive cell and has C2/m symmetry (5FU-C2/m). It comprises 1D periodic PH3-PH-PH2-PH-PH3 oligomers. Two structurally related phases consisting of phosphorus atoms that are octahedrally coordinated by four phosphorus atoms in the equatorial positions and two hydrogen atoms in the axial positions (I4/mmm and 2FU-C2/m) were the most stable phases between ∼160-200 GPa. Their superconducting critical temperatures (Tc) were computed as 70 and 76 K, respectively, via the Allen-Dynes modified McMillan formula and using a value of 0.1 for the Coulomb pseudopotential, μ*. Our results suggest that the superconductivity recently observed by Drozdov, Eremets, and Troyan when phosphine was subject to pressures of 207 GPa in a diamond anvil cell may result from these, and other,...Continue Reading

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Citations

Jun 21, 2017·Proceedings of the National Academy of Sciences of the United States of America·Hanyu LiuRussell J Hemley
Jun 2, 2018·Chemistry : a European Journal·Yunxian LiuDefang Duan
Aug 4, 2020·Dalton Transactions : an International Journal of Inorganic Chemistry·Erick J BrahamSarbajit Banerjee
Apr 2, 2019·Physical Review Letters·Ziyuan ZhaoGuochun Yang
Dec 2, 2020·Nature Communications·Matteo CeppatelliMaurizio Peruzzini
Apr 4, 2021·The Journal of Chemical Physics·Tiange BiEva Zurek
Mar 17, 2017·Inorganic Chemistry·Quan ZhuangKuo Bao
Sep 25, 2017·Inorganic Chemistry·Yunxian LiuDefang Duan
Jun 7, 2018·Journal of the American Chemical Society·Kevin RyanMichael Shatruk
Jan 7, 2020·The Journal of Physical Chemistry Letters·Hui XieTian Cui
Jan 21, 2020·The Journal of Physical Chemistry Letters·Xue LiYanming Ma
Oct 31, 2020·The Journal of Physical Chemistry Letters·Yan YanEva Zurek

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