Simulations on Low-Pt Electrocatalysts

Simulations on P Pd clusters and Pd monolayers on different metal surfaces have provided insight into low-Pt and Pt-free catalysts. Calvo et al performed DFT calculations on finite PhPd clusters (with x + y = 10) focusing on the effects of geometry and local electronic structure on ORR. The PtsPdv cluster is thermodynamically most favorable for the ORR in terms of reaction energies of OOH and water formation. The activity of Pd monolayers deposited on Ru(OOOl), Rh(lll), Ir(lll), Pt(lll), and Au(lll) surfaces were investigated with periodic DFT calculations. From calculated -band center shifts, the following order in the ORR activity was proposed Pd/Ru(0001) Pd/Ir(lll) Pd/Rh( 111) Pd/Au( 111) Pd/Pt(l 11). 

Periodic DFT calculations provided the O2 binding energy and dissociation barrier on Pd-Co/C. ° Improvements to this system have been attempted by probing lattice-strain and surface-ligand effects on Pd alloys.  

We now continue with a summary of related work done within our group. 

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