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

Plessow, Philipp N.; Sánchez-Carrera, Roel S.; Li, Lin; Rieger, Michael; Sauer, Simeon; Schaefer, Ansgar; Abild-Pedersen, Frank

doi:10.1021/acs.jpcc.6b01403

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

Journal Article · Wed May 04 00:00:00 EDT 2016 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.6b01403· OSTI ID:1349408

Plessow, Philipp N. ^[1]; Sánchez-Carrera, Roel S. ^[2]; Li, Lin ^[1]; Rieger, Michael ^[3]; Sauer, Simeon ^[3]; Schaefer, Ansgar ^[3]; Abild-Pedersen, Frank ^[4]

SLAC National Accelerator Lab., Menlo Park, CA (United States); Stanford Univ., Stanford, CA (United States)
BASF Corp., Tarrytown, NY (United States)
BASF SE, Ludwigshafen (Germany)
SLAC National Accelerator Lab., Menlo Park, CA (United States)

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.

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Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-76SF00515

OSTI ID:: 1349408

Journal Information:: Journal of Physical Chemistry. C, Vol. 120, Issue 19; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 18 works

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