Published 2016 | Version v1
Journal article Metadata-only

The complex behavior of the Pd 7 cluster supported on TiO 2 (110) during CO oxidation: adsorbate-driven promoting effect

Creators

  • 1. Shanghai University of Engineering Science (China). College of Chemistry and Chemical Engineering
  • 2. Brookhaven National Laboratory (BNL), Upton, NY (United States). Chemistry Dept.

Description

When using the TiO2(110)-supported Pd7 cluster as a model catalyst, we identified the dynamics of supported metal nanoparticles using density functional theory calculations, at the sub-nanometer scale and under reactive environments. Increasing the CO coverage can induce a structural transformation from Pd7-3D/TiO2(110) at low coverage to Pd7-2D/TiO2(110) at the saturation coverage wherein CO saturation-driven Pd7-2D/TiO2(110) structure displays superior CO oxidation activity at the interfacial sites, which are highly active for catalyzing O2 dissociation and CO oxidation via bifunctional synergy.

Availability note (English)

Available from http://www.osti.gov/pages/biblio/1342650; DOE Accepted Manuscript full text, or the publishers Best Available Version will be available free of charge after the embargo period

Additional details

Identifiers

URL
http://www.osti.gov/pages/biblio/1342650;
DOI
10.1039/c6cp04734c;

Publishing Information

Journal Title
Physical Chemistry Chemical Physics. PCCP (Print)
Journal Volume
18
Journal Issue
45
Journal Page Range
p. 30899-30902
ISSN
1463-9076

INIS

Country of Publication
United States
Country of Input or Organization
United States
INIS RN
48071773
Subject category
S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
Descriptors DEI
CARBON MONOXIDE; CATALYSTS; DENSITY FUNCTIONAL METHOD; DISSOCIATION; NANOPARTICLES; OXIDATION; PALLADIUM; PHASE TRANSFORMATIONS; SATURATION; TITANIUM OXIDES
Descriptors DEC
CALCULATION METHODS; CARBON COMPOUNDS; CARBON OXIDES; CHALCOGENIDES; CHEMICAL REACTIONS; ELEMENTS; METALS; OXIDES; OXYGEN COMPOUNDS; PARTICLES; PLATINUM METALS; TITANIUM COMPOUNDS; TRANSITION ELEMENT COMPOUNDS; TRANSITION ELEMENTS; VARIATIONAL METHODS

Optional Information

Contract/Grant/Project number
SC00112704; AC02-05CH11231
Funding organization
USDOE Office of Science - SC, Basic Energy Sciences (BES) (SC-22) (United States)
Secondary number(s)
BNL--113486-2017-JA; OSTIID--1342650