Accession Number:

AD1026375

Title:

Materials Design of Core Shell Nanostructure Catalysts and New Quantum Monte Carlo Methods, with Application to Combustion

Descriptive Note:

Technical Report,05 Jan 2007,30 Nov 2009

Corporate Author:

The Makineni Theoretical Laboratories Department of Chemistry, University of Pennsylvania Philadelphia United States

Personal Author(s):

• Rappe , Andrew M.

Report Date:

2006-02-15

Pagination or Media Count:

36.0

Abstract:

During the current grant period, we completed projects designed to understand the surface chemistry of polar oxides. We showed how oxide dipoles change bare and supported-metal chemistry, imparting charge to switchable nanocatalysts. We showed how changing gaseous conditions above oxides can change the bulk and surface structure, controlling surface chemistry. We also investigated how doping oxides changes their catalytic and light absorption properties. We demonstrated that metal cations can be incorporated accompanied by vacancies, leading to recycling of catalytic metals as intelligent catalysts. We showed that this effect enhances catalysis and improves visible light absorption for possible solar applications.

Descriptors:

• MONTE CARLO METHOD
• first principles calculations
• metallic nanoparticles
• chemical reaction properties
• density functional theory
• combustion
• nanostructures
• surface chemistry
• surface plasmon resonance
• OPTICAL ABSORPTION
• doping
• oxides

Subject Categories:

Distribution Statement:

APPROVED FOR PUBLIC RELEASE