Structural and electronic properties of bulk and low-index surfaces of zincblende PtC

Transition metal carbides have been extensively used in diverse applications over the past decade. Their versatility is in part thanks to their unique bonding, which displays a mixture of ionic, metallic and covalent character. While the bulk structure of zincblende (ZB) PtC has been investigated se...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2017-03, Vol.29 (12), p.125002-125002
Main Authors: Sensoy, Mehmet Gokhan, Toffoli, Daniele, Ustunel, Hande
Format: Article
Language:English
Subjects:
catalysis
density functional theory
platinum carbide
surface adsorption
workfunction
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Summary:Transition metal carbides have been extensively used in diverse applications over the past decade. Their versatility is in part thanks to their unique bonding, which displays a mixture of ionic, metallic and covalent character. While the bulk structure of zincblende (ZB) PtC has been investigated several times, a detailed understanding of the electronic and structural properties of its low-index surfaces is lacking. In this work, we present an ab initio investigation of the properties of five crystallographic ZB PtC surfaces (Pt/C-terminated PtC(1 0 0), PtC(1 1 0) and Pt/C-terminated PtC(1 1 1)). Upon geometry optimization, both polar and nonpolar surfaces undergo a mild interlayer relaxation, without extensive reconstructions. Calculated vacancy formation energies indicate facile C removal on the (1 1 1) surface while Pt-vacancy formation is endothermic. Finally, atomic O adsorption energies on all surfaces reveal a high affinity of the C-terminated surfaces towards this species.
ISSN:0953-8984
1361-648X
DOI:10.1088/1361-648X/aa57e3