DFT calculation of oxygen adsorption on platinum nanoparticles: coverage and size effects

A DFT study of oxygen dissociation on platinum based nanoparticles.

Density functional theory calculations are performed on 38 and 79 metal atom truncated octahedron clusters to study oxygen dissociation as a model for the initial stage of the oxygen reduction reaction. Pure platinum and alloyed platinum-titanium core-shell systems are investigated. It is found that barrierless oxygen dissociation occurs on the (111) facet of the pure platinum clusters. A barri...

DFT Calculation for Adatom Adsorption on Graphene

Do quantum size effects control CO adsorption on gold nanoparticles?

Size effects in adsorption and reactivity of supported metal particles have been observed for at least two decades. In recent years, gold nanoparticles have received attention for their extraordinary catalytic activity for reactions such as low temperature CO oxidation. A number of different theories have been advanced to explain this reactivity in terms of special reaction sites created by the...

the effects of planning on accuracy and complexity of iranian efl students’ written narrative task performance

this study compared the different effects of form-focused guided planning vs. meaning-focused guided planning on iranian pre-intermediate students’ task performance. the study lasted for three weeks and concentrated on eight english structures. forty five pre-intermediate iranian students were randomly assigned to three groups of guided planning focus-on-form group (gpfg), guided planning focus...

Investingation and Chemisorption study of Oxygen Atoms and Cr (100) surface by DFT calculation

This study concerns about quantum chemical modeling behavior of 02 on Cr (100)surface by using density functional theory (DFT) by LANL2DZ and 6 — 31G* basissets, we presented the results of our first principles electronic structure calculationson the 02 molecules and their interface with Cr (100) surface. The chromium metalhas the body-centered cubic structure, and chromium cluster has five Cr ...