Abstract
Having a robust and predictive ab initio thermodynamic model to examine and describe the interplay of the oxygen gas and evaporated metal atoms on another metal substrate may prove to be very helpful in understanding the surface phase diagrams of these oxygen/metal systems. In this work, we examine the O/Cu/Au(111) system and provide a refined atomistic thermodynamic model which takes different definitions of the chemical potential of the less abundant metal, Cu into account. We argue that the latter highly depends on the various surface structures (overlayers and alloys) that forms on the metal substrate under growth conditions. We demonstrate that our improved thermodynamic model rationalizes new experimentally observed oxide structures and may pave a systematic way to predict new surface structures of reduced stoichiometries, which would otherwise be missed by the common practice of taking only the bulk limits.
| Original language | English |
|---|---|
| Pages (from-to) | 2228-2233 |
| Number of pages | 6 |
| Journal | Journal of Physical Chemistry C |
| Volume | 121 |
| Issue number | 4 |
| DOIs | |
| Publication status | Published - 2017 Feb 2 |
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All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Energy(all)
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films
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Ab Initio Thermodynamics of Surface Oxide Structures under Controlled Growth Conditions. / Lee, Taehun; Lee, Yonghyuk; Piccinin, Simone; Soon, Aloysius.
In: Journal of Physical Chemistry C, Vol. 121, No. 4, 02.02.2017, p. 2228-2233.Research output: Contribution to journal › Article
TY - JOUR
T1 - Ab Initio Thermodynamics of Surface Oxide Structures under Controlled Growth Conditions
AU - Lee, Taehun
AU - Lee, Yonghyuk
AU - Piccinin, Simone
AU - Soon, Aloysius
PY - 2017/2/2
Y1 - 2017/2/2
N2 - Having a robust and predictive ab initio thermodynamic model to examine and describe the interplay of the oxygen gas and evaporated metal atoms on another metal substrate may prove to be very helpful in understanding the surface phase diagrams of these oxygen/metal systems. In this work, we examine the O/Cu/Au(111) system and provide a refined atomistic thermodynamic model which takes different definitions of the chemical potential of the less abundant metal, Cu into account. We argue that the latter highly depends on the various surface structures (overlayers and alloys) that forms on the metal substrate under growth conditions. We demonstrate that our improved thermodynamic model rationalizes new experimentally observed oxide structures and may pave a systematic way to predict new surface structures of reduced stoichiometries, which would otherwise be missed by the common practice of taking only the bulk limits.
AB - Having a robust and predictive ab initio thermodynamic model to examine and describe the interplay of the oxygen gas and evaporated metal atoms on another metal substrate may prove to be very helpful in understanding the surface phase diagrams of these oxygen/metal systems. In this work, we examine the O/Cu/Au(111) system and provide a refined atomistic thermodynamic model which takes different definitions of the chemical potential of the less abundant metal, Cu into account. We argue that the latter highly depends on the various surface structures (overlayers and alloys) that forms on the metal substrate under growth conditions. We demonstrate that our improved thermodynamic model rationalizes new experimentally observed oxide structures and may pave a systematic way to predict new surface structures of reduced stoichiometries, which would otherwise be missed by the common practice of taking only the bulk limits.
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U2 - 10.1021/acs.jpcc.6b11445
DO - 10.1021/acs.jpcc.6b11445
M3 - Article
AN - SCOPUS:85027026471
VL - 121
SP - 2228
EP - 2233
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
SN - 1932-7447
IS - 4
ER -