Reactions of Ni38 with N2, H2, and CO: Cluster structure and adsorbate binding sites

Parks, E. K.; Nieman, G. C.; Kerns, K. P.; Riley, S. J.
August 1997
Journal of Chemical Physics;8/8/1997, Vol. 107 Issue 6, p1861
Academic Journal
The gas-phase reactions of nitrogen, hydrogen, and carbon monoxide with Ni38 are studied as a function of reagent pressure at several reaction temperatures. Saturation coverage of the cluster is found at Ni38(N2)24, Ni38H36, and Ni38(CO)36. These saturation levels are consistent with the metal core of the ligated cluster having the structure of a truncated octahedron in each case. An alternate fcc structure derived from a 40-atom truncated tetrahedron is consistent with the nitrogen data, but not with the hydrogen or carbon monoxide results. In addition, the nitrogen uptake data indicate that the bare Ni38 cluster also has the structure of a truncated octahedron or possibly a deformed truncated octahedron. There is no indication that Ni38 has an icosahedral or polyicosahedral structure. The nature of the binding of the three reagents to the cluster is discussed. Evidence is presented that CO initially binds to atop sites, but following saturation of these sites a local rearrangement to bridge sites occurs that allows an increase in coverage to the observed saturation at Ni38(CO)36. At high reagent pressures all three reagents cause adsorbate-induced structural changes to isomers that bind more ligands and whose structures have yet to be determined. © 1997 American Institute of Physics.


Related Articles

  • Control Reaction Path of CO Oxidation by Regulating the Oxidation State of Au Species. Fang Wang; Gongxuan Lu // Catalysis Letters;Jan2010, Vol. 134 Issue 1/2, p72 

    Reaction path of CO oxidation in the presence and the absence of hydrogen can be well controlled by regulating the oxidation state of Au species via addition of appropriate dopant, which resulted in different product distribution.

  • Hydrogen and carbon black production from thermal decomposition of sub-quality natural gas. Javadi, M.; Moghiman, M. // International Journal of Spray & Combustion Dynamics;Mar2010, Vol. 2 Issue 1, p85 

    The objective of this paper is computational investigation of the hydrogen and carbon black production through thermal decomposition of waste gases containing CH4 and H2S, without requiring a H2S separation process. The chemical reaction model, which involves solid carbon, sulfur compounds and...

  • Laser induced and controlled chemical reaction of carbon monoxide and hydrogen. du Plessis, Anton; Strydom, Christien A.; Uys, Hermann; Botha, Lourens R. // Journal of Chemical Physics;Nov2011, Vol. 135 Issue 20, p204303 

    Bimolecular chemical reaction control of gaseous CO and H2 at room temperature and atmospheric pressure, without any catalyst, using shaped femtosecond laser pulses is presented. High intensity laser radiation applied to a reaction cell facilitates non-resonant bond breakage and the formation of...

  • Mean-field study of the synergic effect of the CO–NO reaction on a heterogeneous substrate of interconnected sectors. Cortés, Joaquín; Valencia, Eliana // Canadian Journal of Chemistry;Apr2010, Vol. 88 Issue 4, p383 

    A mean-field theory study is made of the behaviour of a kinetic model of the reduction reaction of NO by CO catalyzed by a surface with simple heterogeneity consisting of two interconnected sectors that differ in their NO dissociation activation energy. A synergistic effect is manifested in the...

  • An interaction of hydrogen with carbon monoxide at iridium- and rhodium-containing nanosystems. Sokolova, N. P.; Bulgakova, R. A.; Gagina, I. A.; Gorbunov, A. M. // Protection of Metals;May2008, Vol. 44 Issue 3, p233 

    By a FTIR-spectroscopy, an interaction of hydrogen with carbon monoxide adsorbed at an iridium-rhodium bimetallic nanosystem was revealed. This interaction weakens the carbon-oxygen bond, resulting in partial removal of CO from the adsorbent; the process depends on the composition of the...

  • An ab initio benchmark study of the H+CO→HCO reaction. Woon, David E. // Journal of Chemical Physics;12/8/1996, Vol. 105 Issue 22, p9921 

    The H+CO→HCO reaction has been characterized with correlation consistent basis sets at five levels of theory in order to benchmark the sensitivities of the barrier height and reaction ergicity to the one-electron and n-electron expansions of the electronic wave function. Single and...

  • Quantum calculations of reaction probabilities for HO + CO→ H + CO2 and bound states of HOCO. Zhang, Dong H.; Zhang, John Z. H. // Journal of Chemical Physics;10/15/1995, Vol. 103 Issue 15, p6512 

    A time-dependent (TD) quantum wavepacket calculation of reaction probabilities is reported for the reaction HO + CO → H + CO2 for total angular momentum J=0. The dynamics calculation employs the potential-averaged five-dimensional model (PA5D) and is made possible by using a normalized...

  • Free energies of CO2/H2 capture by p-tert-butylcalix[4]arene: A molecular dynamics study. Daschbach, John L.; Thallapally, Praveen K.; Atwood, Jerry L.; McGrail, B. Peter; Dang, Liem X. // Journal of Chemical Physics;9/14/2007, Vol. 127 Issue 10, p104703 

    The interactions of CO2/H2 with p-tert-butylcalix[4]arene (TBC4) were studied using potential of mean force (PMF) and free energy perturbation approaches. To the best of our knowledge, the present work is one of the first to employ the constrained mean force approach to evaluate solute...

  • THE INFLUENCE OF CATALYST PROPERTIES ON CO OXIDATION REACTION - A THEORETICAL APROACH. Carcadea, Elena; Varlam, Mihai; Marinoiu, Adriana; Stefănescu, Ioan; Răceanu, Mircea; Pătularu, Laurențiu; Ebrașu, Daniela; Tanislav, Vasile; Capriș, Cătălin // Progress of Cryogenics & Isotopes Separation;2014, Vol. 17 Issue 1, p31 

    The aim of this paper is to investigate the effect of catalyst particle diameter and of pressure on CO oxidation reactions. The numerical investigation was done for three different pressures (1 bar, 0.7 bar, 0.4 bar) and three catalyst particle diameters (0.1mm, 0,15mm, 0,2mm) at low temperature...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics