English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Zendy Plus

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Zendy Tools

Zendy Open

We present new experimental and theoretical results for reactive scattering of dihydrogen from  Cu(100). In the new experiments, the associative desorption of H2 is studied in a velocity resolved  and final rovibrational state selected manner, using time-of-flight techniques in combination with  resonance-enhanced multi-photon ionization laser detection. Average desorption energies and rota-  tional quadrupole alignment parameters were obtained in this way for a number of (v = 0, 1) ro-  tational states, v being the vibrational quantum number. Results of quantum dynamics calculations  based on a potential energy surface computed with a specific reaction parameter (SRP) density func-  tional, which was derived earlier for dihydrogen interacting with Cu(111), are compared with the  results of the new experiments and with the results of previous molecular beam experiments on  sticking of H2 and on rovibrationally elastic and inelastic scattering of H2 and D2 from Cu(100).  The calculations use the Born-Oppenheimer and static surface approximations. With the functional  derived semi-empirically for dihydrogen + Cu(111), a chemically accurate description is obtained  of the molecular beam experiments on sticking of H2 on Cu(100), and a highly accurate descrip-  tion is obtained of rovibrationally elastic and inelastic scattering of D2 from Cu(100) and of the  orientational dependence of the reaction of (v = 1, j = 2 − 4) H2 on Cu(100). This suggests that  a SRP density functional derived for H2 interacting with a specific low index face of a metal will  yield accurate results for H2 reactively scattering from another low index face of the same metal, and  that it may also yield accurate results for H2 interacting with a defected (e.g., stepped) surface of  that same metal, in a system of catalytic interest. However, the description that was obtained of the  average desorption energies, of rovibrationally elastic and inelastic scattering of H2 from Cu(100),  and of the orientational dependence of reaction of (v = 0, j = 3 − 5, 8) H2 on Cu(100) compares  less well with the available experiments. More research is needed to establish whether more accurate  SRP-density functional theory dynamics results can be obtained for these observables if surface atom  motion is added to the dynamical model. The experimentally and theoretically found dependence of  the rotational quadrupole alignment parameter on the rotational quantum number provides evidence  for rotational enhancement of reaction at low translational energies.Fil: Sementa, L.. Leiden University; Países Bajos. Istituto per i Processi Chimico-Fisici of the Consiglio Nazionale delle Ricerche; ItaliaFil: Wijzenbroek, M.. Leiden University; Países BajosFil: Van Kolck, B. J.. Leiden University; Países BajosFil: Somers, M. F.. Leiden University; Países BajosFil: Al-Halabi, A.. Leiden University; Países BajosFil: Busnengo, Heriberto Fabio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); ArgentinaFil: Olsen, R. A.. Leiden University; Países Bajos. SINTEF Materials and Chemistry; NoruegaFil: Kroes, G. J.. Leiden University; Países BajosFil: Rutkowski, M.. Westfalische Wilhelms Universitat; AlemaniaFil: Thewes, C.. Westfalische Wilhelms Universitat; AlemaniaFil: Kleimeier, N. F.. Westfalische Wilhelms Universitat; AlemaniaFil: Zacharias, H.. Westfalische Wilhelms Universitat; Alemani

the journal of chemical physics

Reactive scattering of H2 from Cu(100): Comparison of dynamics calculations based on the specific reaction parameter approach to density functional theory with experiment