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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
    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... 

    Investigation of Thermodynamic and Dynamic Properties of Some Solids and Fluids with Nano Dimensions Using Molecular Dynamics Simulation

    , Ph.D. Dissertation Sharif University of Technology Akbarzadeh, Hamed (Author) ; Parsafar, Gholam Abbas (Supervisor)
    The physical characteristics of Pt nanoclusters with different sizes (256-8788 atoms) have been investigated via molecular dynamics simulations. The Pt-Pt radial distribution function, internal energy, heat capacity, enthalpy, entropy of the nanoclusters are calculated at some temperatures. The melting point predicted by the various properties is consistent with each other and shows that the melting temperature increases with the particle size. We have calculated the Gibbs free energy for the Pt bulk and also for its nanoparticle. We have used the thermodynamic integration method to obtain the Gibbs free energy. The total Gibbs free energy is taken as the sum of its central bulk and its... 

    Density Functional Study of Adsorption of Small Molecules on Nano-Clusters

    , Ph.D. Dissertation Sharif University of Technology Nahali, Masoud (Author) ; Gobal, Fereydoon (Supervisor)
    This work investigates adsorption and possible dissociation of a number of small molecules on small clusters and carbonic surface. Theoretical study of carbon monoxide adsorption on SixGe4_x(x=0–4) nano-clusters has been carried out using MPW1B95 density functional. The geometry, adsorption energy, charge distribution, and vibrational frequency of CO adsorption on all possible structures were investigated. The maximum vibrational frequency changes occur in the bridge structures while the most stable structures occur when CO adsorbs on one silicon atom in a flat surface. Adsorption energies of CO on one Si atom are by far more negative than the corresponding value for on Ge atom. Theoretical... 

    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)
    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... 

    Oxidation of Sulfides and Olefins in the Presence of Nanocluster Polyoxotungstate–intercalated Layered Double Hydroxide Nanoparticles as a Catalyst

    , M.Sc. Thesis Sharif University of Technology Qoreishi Kavardi, Atefeh Sadat (Author) ; Bagherzadeh, Mojtaba (Supervisor)
    In this study, polyoxometalate (POM) intercalated in the layered double hydroxide (LDH) was synthesized by a selective ion-exchange method. For this purpose, the nanocluster [VW12O40]3- was immobilized on the Mg2+/A13+/Cl–LDH support. The heterogeneous catalyst was characterized by FT-IR, XRD, SEM and analysis of ICP. The LDH-POM was applied as a catalyst in efficient oxidation of sulfides to sulfoxides using UHP as oxidant and CH3OH/ CH¬2¬Cl¬2 ¬as a solvent at room temperature, as well as epoxidation of olefins using TBHP as an oxidants and C¬2H4Cl2 as a solvent in 84°C. This catalyst showed excellent catalytic activities for a substrate/catalyst ratio (200:1). For example, this catalytic... 

    DFT study of nitrogen monoxide adsorption and dissociation on Rh[sbnd]Cu nano clusters

    , Article Journal of Alloys and Compounds ; Volume 695 , 2017 , Pages 1924-1929 ; 09258388 (ISSN) Arab, A ; Nahali, M ; Gobal, F ; Sharif University of Technology
    Adsorption and dissociation of NO on RhxCu4-x(x = 0–4) nano clusters were investigated using density functional theory. Adsorption energy, total charge on NO, NO bond length, and NO vibrational frequency for various modes of NO adsorption were analyzed. Adsorption from the nitrogen end of NO on the Rh atom(s) of the clusters are more favored and adsorption energies are in the −1.02 eV to −2.59 eV range. NO binds stronger to Rh-Cu mixed clusters compared to pure Cu4 cluster, so N[sbnd]O bond is significantly weakened upon adsorption on the former. NO binding to more atoms of the clusters results in a corresponding decrease of the N[sbnd]O vibrational frequency. Dissociation of NO was also...