Journal article
Platinum dioxide phases: Relative thermodynamic stability and kinetics of inter-conversion from first-principles
Physica. B, Condensed matter, v 381(1), pp 12-19
2006
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
PtO
2 phases are studied here with first-principles-based thermodynamics. The phase transformations are then studied with first-principles-based kinetics calculations. Three polymorphs are found to be nearly energy degenerate. The α-(CdI
2) structure is the thermodynamically stable phase at low pressure while the β-(CaCl
2) structure is stable at high pressure. The β′-(rutile) structure represents an unstable fixed point on the potential energy surface, or is barely bound. The conversion β- → α-PtO
2 is found to involve a large energy barrier, rendering the decay of β- to α-slow over a wide temperature range. These results reconcile seemingly contradictory findings and answer longstanding questions about PtO
2.
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Details
- Title
- Platinum dioxide phases: Relative thermodynamic stability and kinetics of inter-conversion from first-principles
- Creators
- Shuping Zhuo - School of Chemical Engineering, Shandong University of Technology, Zibo 255049, PR ChinaKarl Sohlberg - Department of Chemistry, Drexel University, 3141 Chestnut Street, Philadelphia, PA 19104, USA
- Publication Details
- Physica. B, Condensed matter, v 381(1), pp 12-19
- Publisher
- Elsevier
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Chemistry
- Web of Science ID
- WOS:000238664400003
- Scopus ID
- 2-s2.0-33646354377
- Other Identifier
- 991014878229204721
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- Collaboration types
- Domestic collaboration
- International collaboration
- Web of Science research areas
- Physics, Condensed Matter