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Title: Nanoalloy composition-temperature phase diagram for catalyst design: Case study of Ag-Au

Abstract

By coupling a cluster expansion with density functional theory (DFT) calculations, we determine the configurational thermodynamics (site preferences and occupations) for alloyed nanoparticles (NPs) as functions of composition (c) and temperature (T), exemplified using a 55-atom Ag-Au truncated cuboctahedron NP. The c-T phase diagram for site occupations gives detailed design information for alloyed NP, especially the thermodynamically stable active sites for catalysis and how they change with stoichiometry and processing temperature. Generally, Ag prefers core and Au prefers shell, agreeing with our universal core-shell preference assessed from DFT impurity segregation energies but with interesting multishell configurations having specific active sites.

Authors:
; ;
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1053238
Report Number(s):
IS-J 7779
Journal ID: 1098-0121
DOE Contract Number:  
DE-AC02-07CH11358
Resource Type:
Journal Article
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 86; Journal Issue: 3
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Wang, Lin-Lin, Tan, Teck L, and Johnson, Duane D. Nanoalloy composition-temperature phase diagram for catalyst design: Case study of Ag-Au. United States: N. p., 2012. Web. doi:10.1103/PhysRevB.86.035438.
Wang, Lin-Lin, Tan, Teck L, & Johnson, Duane D. Nanoalloy composition-temperature phase diagram for catalyst design: Case study of Ag-Au. United States. https://doi.org/10.1103/PhysRevB.86.035438
Wang, Lin-Lin, Tan, Teck L, and Johnson, Duane D. Mon . "Nanoalloy composition-temperature phase diagram for catalyst design: Case study of Ag-Au". United States. https://doi.org/10.1103/PhysRevB.86.035438.
@article{osti_1053238,
title = {Nanoalloy composition-temperature phase diagram for catalyst design: Case study of Ag-Au},
author = {Wang, Lin-Lin and Tan, Teck L and Johnson, Duane D},
abstractNote = {By coupling a cluster expansion with density functional theory (DFT) calculations, we determine the configurational thermodynamics (site preferences and occupations) for alloyed nanoparticles (NPs) as functions of composition (c) and temperature (T), exemplified using a 55-atom Ag-Au truncated cuboctahedron NP. The c-T phase diagram for site occupations gives detailed design information for alloyed NP, especially the thermodynamically stable active sites for catalysis and how they change with stoichiometry and processing temperature. Generally, Ag prefers core and Au prefers shell, agreeing with our universal core-shell preference assessed from DFT impurity segregation energies but with interesting multishell configurations having specific active sites.},
doi = {10.1103/PhysRevB.86.035438},
url = {https://www.osti.gov/biblio/1053238}, journal = {Physical Review B},
number = 3,
volume = 86,
place = {United States},
year = {2012},
month = {7}
}