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Dissociation rates of H on a Ni(100) surface: The role of the physisorbed state

Physical Chemistry Chemical Physics, ISSN: 1463-9076, Vol: 16, Issue: 26, Page: 13318-13328
2014
  • 12
    Citations
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  • 10
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Metrics Details

  • Citations
    12
    • Citation Indexes
      12
  • Captures
    10

Article Description

The dissociation and recombination rates of physisorbed H, and the total dissociation rate of gas phase H on the rigid Ni(100) surface, as well as the corresponding kinetic isotope effects, are calculated by using the quantum instanton method, together with path integral Monte Carlo and adaptive umbrella sampling techniques. Both the dissociation and recombination rates of physisorbed H are dramatically enhanced by the quantum motions of H at low temperatures, for instance, the quantum rates are 43 and 7.5 times larger than the classical ones at 200 K, respectively. For the dissociation of gas phase H, at high temperatures, the H can fly over the physisorbed state and dissociate directly, however, at low temperatures, the H is first physisorbed and then dissociates under steady state approximation. The total dissociation rate of gas phase H can be expressed as a combination of the direct and steady state dissociation rates. It has the form of an inverted bell with a minimum value at about 400 K, and detailed analysis shows that the dissociation of gas phase H is dominated by a steady state process below 400 K, however, both the steady state and direct processes are important above 400 K. The calculated kinetic isotope effects reveal that H always has larger rates than D no matter which dissociative process they undergo. © 2014 The Owner Societies.

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