Theoretical studies of nanoparticles for oxygen reduction

COLL 132

Wenjie Tang, twj916@mail.utexas.edu, Department of Chemistry & Biochemistry, University of Texas, Austin, Austin, TX 78712 and Graeme Henkelman, henkelman@mail.utexas.edu, Department of Chemistry and Biochemistry, University of Texas at Austin, 1 University Station A5300, Austin, TX 78712.
Better oxygen reduction catalysts are needed to improve the efficiency and lower the cost of fuel cells. Metal nanoparticles are good candidates for new catalysts because their catalytic properties are different from bulk metals, and are sensitive to particle size, shape and composition. Here, density functional calculations are carried out to determine structure-function relationships for nanoparticle catalysts. We calculate the d-band level of 1 nm core/shell particles and show how the energy of electrons in the shell can be optimized for the oxygen reduction reaction by varying the core metal. Our calculations show that the d-band level is related to the charge transfer between core and shell, and finally, is correlated to the catalytic activity of the nanoparticle.
 

Electrochemistry-Enabled Nano S&T
2:00 PM-5:00 PM, Monday, April 7, 2008 Morial Convention Center -- Rm. 227, Oral

Division of Colloid & Surface Chemistry

The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008