Search for: dissociative-adsorption
0.005 seconds

    Adsorption and dissociation of hydrogen peroxide on small Pd xM3-x (M = Pt, Cu; X = 1-3) clusters: A hybrid density functional study

    , Article Molecular Physics ; Volume 109, Issue 14 , May , 2011 , Pages 1797-1804 ; 00268976 (ISSN) Nahali, M ; Gobal, F ; Arab, R ; Sharif University of Technology
    The adsorption and dissociation of H2O2 on small PdxM3-x (M=Pt, Cu; x = 1-3) clusters is investigated using the B3PW91 hybrid density functional method. Natural bond orbitals are analysed to obtain partial charges on atoms, dipole moments, bond orders, and hybrid orbitals of the PdxM3-x-H2O2 systems. The calculated adsorption energies are in the range of -0.32 to -2.12 eV. Generally, H2O2 adsorbs on top positions through one of its oxygen atoms and only in a few cases reacts with the cluster through both oxygen and hydrogen sides. In the latter case the cluster sites which are negatively charged interact with the hydrogen atoms. Interestingly, on the triplet Pd2Pt cluster, H2O2 dissociates... 

    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
    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... 

    Bonding, structural and thermodynamic analysis of dissociative adsorption of H3O+ ion onto calcite (10 1 ¯ 4) surface: CPMD and DFT calculations

    , Article Journal of Molecular Modeling ; Volume 23, Issue 12 , 2017 ; 16102940 (ISSN) Ghatee, M. H ; Koleini, M. M ; Sharif University of Technology
    We used density functional theory (DFT) and Car-Parrinello molecular dynamics (CPMD) simulation to investigate the adsorption and bond formation of hydronium ion (H3O+) onto a (10 1 ¯ 4) calcite surface. For surface coverage of 25% to 100%, the nature of H3O+ interaction was explored through electron density and energetics in the context of bond critical points. The adsorbate–adsorbent structure was studied by simulation of pair correlation function. The results revealed that dissociation into water molecule(s) and proton(s) complements H3O+ ion(s) adsorbtion. The H2O molecule adsorbs onto the surface via its O atom, and interacts with surface calcium in a closed-shell mode; the H+ ion makes...