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Mitigation of CO Poisoning on Functionalized Pt/TiN(001) Surface: A Fundamental Study of the Next-Generation Fuel Cell Technologies

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Final rept. 25 Mar 2013-24 mar 2014

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It has been previously reported that the system of embedding single Ptatom in the N-vacancy site on TiN100 surface PtTiN could be a promising catalyst for proton exchange membrane fuel cells PEM FCs. The adsorption properties of molecules on PtTiN are an important step, when it is incorporated as the anode or cathode of PEM FCs. Utilizing the first principle calculations based on density-functional theory, this proposal systemically investigates the adsorption of several atomic and molecular species on PtTiN system, as well as the coadsorption of these molecular fragments. The favourable binding sites and energies of adsorption of several molecular species, namely carbon dioxide CO, carbon monoxide CO, oxygen O2, hydrogen H2, hydroxyl OH, oxygen atom O, and hydrogen atom H are explored. For each the formation energies, preferred binding site and their associated vibration frequencies will be studied. Preliminary results of molecular adsorption indicate that these interactions could well be dominant surface interactions under operational conditions. To further study the fundamental impact of surface functional groups on CO mitigation in this catalyst system, the co-adsorption of CO and OH or H on the PtTiN surface are also investigated. In this proposal, we will attempt to study and explain the fundamental mechanism behind the mitigation of CO poisoning on functionalized PtTiN surfaces under both acidic and basic operation conditions in PEM FCs.

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  • Nuclear Physics and Elementary Particle Physics

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