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    A comparative DFT study of atomic and molecular oxygen adsorption on neutral and negatively charged PdxCu3-x (x=0-3) nano-clusters

    , Article Journal of Molecular Structure: THEOCHEM ; Volume 959, Issue 1-3 , 2010 , Pages 15-21 ; 01661280 (ISSN) Gobal, F ; Arab, R ; Nahali, M ; Sharif University of Technology
    2010
    Abstract
    Adsorption of molecular and atomic oxygen on neutral and negatively charged PdxCu3-x (x=0-3) nano-clusters have been studied by density functional theory. It has been observed that modes and energies of adsorption strongly depend on the charge and composition of the nano-clusters. The most stable adsorption mode for molecular oxygen on neutral Pd/Cu nano-clusters is to bridge Pd-Cu site (adsorption energy=-103.7kJmol-1) while on negatively charged nano-clusters bridging of Pd-Pd or Cu-Cu are more stable adsorption modes (adsorption energies=-140.9 and -172.9kJmol-1). Also, the most stable adsorption mode for atomic oxygen on neutral Pd/Cu nano-clusters is on the hollow site (adsorption... 

    Experimental Study of Oxygen Reduction Reaction (ORR) on Cu-alloys, Electrocatalysts in Alkaline Solution and Theoretical Investigation of Oxygen Adsorption on Cu-alloys Nano-clusters

    , Ph.D. Dissertation Sharif University of Technology Arab, Ramezan (Author) ; Gobal, Fereydoon (Supervisor)
    Abstract
    In this study, electrochemical oxygen reduction reaction (ORR) was studied on Cu, Pd, Rh, Pd-Cu and Rh-Cu alloys in alkaline solution. Pd-Cu and Rh-Cu alloys were prepared by electrochemical methods. On copper electrode it is found that direct oxygen reduction is accompanied by the electrochemical reductions of copper oxides. Also, mechanism and kinetics of reaction change as the amount of copper oxides increase on the surface. For electrodeposited alloys, it is indicated that the reactivity of Pd-Cu and Rh-Cu alloys toward oxygen reduction is higher than pure Pd and pure Rh. The maximum reactivity among Pd-Cu alloys is related to the sample with 24.5% copper content while the maximum... 

    First principles study of oxygen adsorption on nickel-doped graphite

    , Article Molecular Physics ; Volume 110, Issue 13 , Feb , 2012 , Pages 1437-1445 ; 00268976 (ISSN) Nahali, M ; Gobal, F ; Sharif University of Technology
    2012
    Abstract
    Density functional theory is used in a spin-polarized plane wave pseudopotential implementation to investigate molecular oxygen adsorption and dissociation on graphite and nickel-doped graphite surfaces. Molecular oxygen physisorbs on graphite surface retaining its magnetic property. The calculated adsorption energy is consistent with the experimental value of 0.1eV. It is found that substituting a carbon atom of the graphite surface by a single doping nickel atom (2.8% content) makes the surface active for oxygen chemisorption. It is found that the molecular oxygen never adsorbs on doping nickel atom while it adsorbs and dissociates spontaneously into atomic oxygens on the carbon atoms...