Nano Science and Technology Institute
Nanotech 2012 Vol. 2
Nanotech 2012 Vol. 2
Nanotechnology 2012: Electronics, Devices, Fabrication, MEMS, Fluidics and Computational (Volume 2)
 
Chapter 9: Modeling & Simulation at the Nanoscale
 

Controlling Oxidation Reaction on Platinum by Spin Manipulation

Authors:M.C. Sison EscaƱo, T.Q. Nguyen, H. Nakanishi, H. Kasai
Affilation:Osaka University, JP
Pages:645 - 648
Keywords:oxygen, platinum, spin, DFT, Monte-Carlo simulation, bonding, atomic structure
Abstract:Oxidation of metal surface is of outstanding practical importance in microelectronics, energy conversion systems and environmental devices. As an oxidation catalyst, platinum (Pt) is widely used in chemical and automotive industries. Thus far, the dissociative adsorption of oxygen on Pt crystalline surfaces is activated. Ways to reduce the barrier have long been existing, for instance using strain and ligand effects, albeit, lower barrier always leads to a strongly bound oxygen atom on surface, which is often undesirable. Our present work introduces a novel means to achieve facile oxygen dissociation and a weakly bound dissociated oxygen atom, simultaneously on Pt surface, by changing the magnetic state of Pt layer (paramagnetic to ferromagnetic) via Pt/M (M: Fe,Co). Atomistic modeling based on spin-polarized density functional theory (SDFT) and Monte-Carlo simulation reveals emergence of non-activated dissociation on Pt/Fe and a high temperature Pt layer phase transition. The Fermi-level density of states was found to be an appropriate basis for the reactivity mechanism. The fast dissociation of oxygen on Pt/M as compared to Pt has been experimentally observed.
ISBN:978-1-4665-6275-2
Pages:878
Hardcopy:$209.95
 
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