Structure and reactivity of zero-, two- and three-dimensional Pd supported on SrTiO3(001)

S. E. Stoltz; D. E. Ellis; M. J. Bedzyk

doi:10.1016/j.susc.2014.06.018

Structure and reactivity of zero-, two- and three-dimensional Pd supported on SrTiO₃(001)

S. E. Stoltz, D. E. Ellis^*, M. J. Bedzyk

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

5 Scopus citations

Abstract

Interactions of Pd atoms, films and nanoparticles with a SrTiO₃(001) substrate are studied via first principles Density Functional Theory. Effects of the substrate upon structural, electronic and chemical properties of the supported Pd are considered. By comparison of different experimentally observed particle shapes and orientation, and with atomic and planar Pd adsorbates, some detailed understanding is obtained about particle-support interactions. Adsorption of atoms (H, C, O) and small molecules (OH, CO, CH₃) is used as a probe of chemical activity of different faces, edges and vertices of the particles.

Original language	English (US)
Pages (from-to)	46-63
Number of pages	18
Journal	Surface Science
Volume	630
DOIs	https://doi.org/10.1016/j.susc.2014.06.018
State	Published - Dec 2014

Keywords

Density functional calculation
Molecule adsorption on particle
Particle-substrate interaction
Strontium titanate substrate
Supported Pd nanoparticles

ASJC Scopus subject areas

Condensed Matter Physics
Surfaces and Interfaces
Surfaces, Coatings and Films
Materials Chemistry

Access to Document

10.1016/j.susc.2014.06.018

Cite this

@article{0db88fc6e673415cb28128ac886ea499,

title = "Structure and reactivity of zero-, two- and three-dimensional Pd supported on SrTiO3(001)",

abstract = "Interactions of Pd atoms, films and nanoparticles with a SrTiO3(001) substrate are studied via first principles Density Functional Theory. Effects of the substrate upon structural, electronic and chemical properties of the supported Pd are considered. By comparison of different experimentally observed particle shapes and orientation, and with atomic and planar Pd adsorbates, some detailed understanding is obtained about particle-support interactions. Adsorption of atoms (H, C, O) and small molecules (OH, CO, CH3) is used as a probe of chemical activity of different faces, edges and vertices of the particles.",

keywords = "Density functional calculation, Molecule adsorption on particle, Particle-substrate interaction, Strontium titanate substrate, Supported Pd nanoparticles",

author = "Stoltz, {S. E.} and Ellis, {D. E.} and Bedzyk, {M. J.}",

note = "Funding Information: This research was supported in part by the Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, the US Department of Energy , Grant No. DE-FG02-03ER15457 , at the Institute for Catalysis in Energy Processes at Northwestern University. Publisher Copyright: {\textcopyright} 2014 Elsevier B.V.",

year = "2014",

month = dec,

doi = "10.1016/j.susc.2014.06.018",

language = "English (US)",

volume = "630",

pages = "46--63",

journal = "Surface Science",

issn = "0039-6028",

publisher = "Elsevier",

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TY - JOUR

T1 - Structure and reactivity of zero-, two- and three-dimensional Pd supported on SrTiO3(001)

AU - Stoltz, S. E.

AU - Ellis, D. E.

AU - Bedzyk, M. J.

N1 - Funding Information: This research was supported in part by the Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, the US Department of Energy , Grant No. DE-FG02-03ER15457 , at the Institute for Catalysis in Energy Processes at Northwestern University. Publisher Copyright: © 2014 Elsevier B.V.

PY - 2014/12

Y1 - 2014/12

N2 - Interactions of Pd atoms, films and nanoparticles with a SrTiO3(001) substrate are studied via first principles Density Functional Theory. Effects of the substrate upon structural, electronic and chemical properties of the supported Pd are considered. By comparison of different experimentally observed particle shapes and orientation, and with atomic and planar Pd adsorbates, some detailed understanding is obtained about particle-support interactions. Adsorption of atoms (H, C, O) and small molecules (OH, CO, CH3) is used as a probe of chemical activity of different faces, edges and vertices of the particles.

AB - Interactions of Pd atoms, films and nanoparticles with a SrTiO3(001) substrate are studied via first principles Density Functional Theory. Effects of the substrate upon structural, electronic and chemical properties of the supported Pd are considered. By comparison of different experimentally observed particle shapes and orientation, and with atomic and planar Pd adsorbates, some detailed understanding is obtained about particle-support interactions. Adsorption of atoms (H, C, O) and small molecules (OH, CO, CH3) is used as a probe of chemical activity of different faces, edges and vertices of the particles.

KW - Density functional calculation

KW - Molecule adsorption on particle

KW - Particle-substrate interaction

KW - Strontium titanate substrate

KW - Supported Pd nanoparticles

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