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Rate constants for the reactions of O−, O<sub>2</sub><sup> - </sup>, NO<sub>2</sub><sup> - </sup>, CO<sub>3</sub><sup> - </sup>, and CO<sub>4</sub><sup> - </sup> with HCl and ClO− with NO, NO2, SO2, and CO2 at 300 K
The rate constants for several ion–molecule reactions involving chlorine-containing ions or molecules have been measured at 300 K with a flowing afterglow apparatus. These include the reaction o...
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A Monte Carlo simulation of the effect of temperature on the structure of the classical octopolar solid predicts the existence of three phases. The structures are identical with those predicted by the...

Semiempirical theory of chemisorption on narrow d-band metals

J. Chem. Phys. 68, 5417 (1978); doi:10.1063/1.435718

Issue Date: 15 June 1978

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G. Doyen and G. Ertl
Institut für Physikalische Chemie der Universität, München, West Germany
A previous developed model is applied to chemisorption of various adsorbates on Ni, Cu, Pd, and Ag surfaces. The aim of the calculations was mainly to predict the trends of various physical properties over a series of different adsorption systems. Adsorption energies, ionization energies, and energy profiles are evaluated and compared with experiment. The difference photoelectron spectra are derived to a first approximation by including the optical matrix elements for excitation into plane wave final states. Chemisorption of atomic hydrogen and oxygen is treated in detail. In the case of hydrogen chemisorption the results agree qualitatively well with conclusions drawn from more elaborate numerical calculations published recently. For oxygen chemisorption the importance of the multiplet structure of the O atom is stressed. In this model the large exchange splitting of the O 2p level is preserved in the adsorbed state; the main effect caused by coupling to the metal is a screening shift by about 8 eV towards lower ionization energies. The earlier treated adsorbates CO, NO, and N2 are included in the concluding discussion which attempts to extract the dominating physical aspects. Comparison with experimental data is generally encouraging. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
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PACS

  • 82.65.My
    Physical chemistry Surface processes Sorption and accommodation coefficients
  • YEAR: 1978

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

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