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 | |
State | Published - Dec 2014 |
Funding
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.
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