Dissociative chemisorption of H 2 on Pt(111) : isotope effect and effects of the rotational distribution and energy dispersion

• Six-dimensional quantum dynamics calculations on dissociative scattering of H2 and D2 from Pt(111) are performed.The six-dimensional potential energy surface used was generated using density functional theory employingthe generalized gradient approximation. The isotope effect, the effect of widening the rotational distribution on the dissociationprobability and the effect of the energy dispersion are investigated, as they are possible reasons for a discrepancybetween previous theoretical work and molecular beam experiments. It was found that these effects cannot explainthe differences between the theoretical and experimental results.

Ämnesord

NATURVETENSKAP  -- Data- och informationsvetenskap (hsv//swe)

NATURAL SCIENCES  -- Computer and Information Sciences (hsv//eng)

Nyckelord

Hydrogen molecule; Platinum; Chemisorption; Deuterium; Ab initio quantum chemical methods and calculations; Density functional calculations; Energy dissipation

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