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Title: Modeling the interface of platinum and α-quartz(001): Implications for sintering

Abstract

We present a first-principles study which aims to understand the metal–support interaction of platinum nanoparticles on α-quartz(001) and, more generally, silica. The thermodynamic stability of the α-quartz(001) surface and its interface with Pt(111) are investigated as a function of temperature and partial pressure of H2O and O2. Potential defects in the α-quartz(001) surface as well as the adsorption energies of the Pt atom are also studied. This allows us to draw conclusions concerning nanoparticle shape and the resistance toward particle migration based on the interface free energies. We find that, as for the clean α-quartz(001) surface, a dry, reconstructed interface is expected at temperatures that are high but within experimentally relevant ranges. On an ideal, dry, reconstructed surface, particle migration is predicted to be a fast sintering mechanism. On real surfaces, defects may locally prevent reconstruction and act as anchoring points. Finally, the energetics of the adsorption of platinum atoms on α-quartz(001) do not support surface-mediated single-atom migration as a viable path for sintering on the investigated surfaces.

Authors:
 [1];  [2];  [1];  [3];  [3];  [3];  [4]
  1. SLAC National Accelerator Lab., Menlo Park, CA (United States); Stanford Univ., Stanford, CA (United States)
  2. BASF Corp., Tarrytown, NY (United States)
  3. BASF SE, Ludwigshafen (Germany)
  4. SLAC National Accelerator Lab., Menlo Park, CA (United States)
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1349408
Grant/Contract Number:  
AC02-76SF00515
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 120; Journal Issue: 19; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE

Citation Formats

Plessow, Philipp N., Sánchez-Carrera, Roel S., Li, Lin, Rieger, Michael, Sauer, Simeon, Schaefer, Ansgar, and Abild-Pedersen, Frank. Modeling the interface of platinum and α-quartz(001): Implications for sintering. United States: N. p., 2016. Web. doi:10.1021/acs.jpcc.6b01403.
Plessow, Philipp N., Sánchez-Carrera, Roel S., Li, Lin, Rieger, Michael, Sauer, Simeon, Schaefer, Ansgar, & Abild-Pedersen, Frank. Modeling the interface of platinum and α-quartz(001): Implications for sintering. United States. doi:10.1021/acs.jpcc.6b01403.
Plessow, Philipp N., Sánchez-Carrera, Roel S., Li, Lin, Rieger, Michael, Sauer, Simeon, Schaefer, Ansgar, and Abild-Pedersen, Frank. Wed . "Modeling the interface of platinum and α-quartz(001): Implications for sintering". United States. doi:10.1021/acs.jpcc.6b01403. https://www.osti.gov/servlets/purl/1349408.
@article{osti_1349408,
title = {Modeling the interface of platinum and α-quartz(001): Implications for sintering},
author = {Plessow, Philipp N. and Sánchez-Carrera, Roel S. and Li, Lin and Rieger, Michael and Sauer, Simeon and Schaefer, Ansgar and Abild-Pedersen, Frank},
abstractNote = {We present a first-principles study which aims to understand the metal–support interaction of platinum nanoparticles on α-quartz(001) and, more generally, silica. The thermodynamic stability of the α-quartz(001) surface and its interface with Pt(111) are investigated as a function of temperature and partial pressure of H2O and O2. Potential defects in the α-quartz(001) surface as well as the adsorption energies of the Pt atom are also studied. This allows us to draw conclusions concerning nanoparticle shape and the resistance toward particle migration based on the interface free energies. We find that, as for the clean α-quartz(001) surface, a dry, reconstructed interface is expected at temperatures that are high but within experimentally relevant ranges. On an ideal, dry, reconstructed surface, particle migration is predicted to be a fast sintering mechanism. On real surfaces, defects may locally prevent reconstruction and act as anchoring points. Finally, the energetics of the adsorption of platinum atoms on α-quartz(001) do not support surface-mediated single-atom migration as a viable path for sintering on the investigated surfaces.},
doi = {10.1021/acs.jpcc.6b01403},
journal = {Journal of Physical Chemistry. C},
number = 19,
volume = 120,
place = {United States},
year = {2016},
month = {5}
}

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