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The thermodynamic stability of three near-degenerate phases of platinum dioxide

Published online by Cambridge University Press:  01 February 2011

Shuping Zhuo  and
Karl Sohlberg
Shuping Zhuo
Affiliation:
School of Chemical Engineering, Shandong University of Technology, Zibo 255049, P.R. China Department of Chemistry, Drexel University, Philadelphia, PA 19104, U.S.A.
Karl Sohlberg
Affiliation:
Department of Chemistry, Drexel University, Philadelphia, PA 19104, U.S.A.
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Abstract

The thermodynamic stability of the three nearly energy degenerate crystal structures of PtO2 is studied here with first-principles-based calculations of their free energies. For P = 0 the α-(CdI2) structure is the thermodynamically stable phase at low temperature, while the β-(CaCl2) structure is stable at high pressure. The β'-(rutile) structure represents an unstable fixed point on the potential energy surface, or is possibly just barely bound. These results reconcile seemingly contradictory findings and answer longstanding questions about PtO2.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 848: Symposium FF – Solid-State Chemistry of Inorganic Materials V , 2004 , FF7.8
Copyright
Copyright © Materials Research Society 2005

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References

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