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SUMMARY:Ab initio molecular dynamics and quantum dynamics calculations  on
  reactive scattering of methane from metal surfaces.
DTSTART:20151210T140000
DTEND:20151210T150000
DTSTAMP:20260407T045634Z
UID:88daaf6af62e6e7c77ab3d74f66e308f3b3eafdd62ab9f341534b3fb
CATEGORIES:Conferences - Seminars
DESCRIPTION:Prof. Geert-Jan Kroes\nLeiden Institute of Chemistry\, Gorlaeu
 s Laboratories\,\nLeiden University\, The Netherlands\nThe dissociative ch
 emisorption of methane on Ni surfaces represents a rate limiting step of t
 he steam reforming reaction\, the current commercial process for H2 produc
 tion. The practical importance of this process has led to much research on
  reactive scattering of methane from metal surfaces\, and theory is now ch
 allenged through the availability of a wide range of quantum-state-resolve
 d data [1\, 2]. Being able to interpret and reproduce this data through ca
 lculations will ultimately enable better theoretical predictions of hetero
 geneously catalyzed processes [3]. It has recently become possible to comp
 ute statistically accurate reaction probabilities for methane reacting on 
 metal surfaces through ab initio molecular dynamics (AIMD) calculations. C
 omparison with experiment for CHD3 + Pt(111) shows that AIMD can already p
 redict reaction probabilities with an accuracy of 2-3 kcal/mol with an off
 -the-shelve\, standard density functional [4]. AIMD and quantum dynamics (
 QD) calculations also reveal details of the dynamics\, such as whether the
  molecule has to rotate or move along the surface on the way to the barrie
 r to make reaction possible [4]. Thereby the calculations also yield insig
 hts in the validity of dynamical approximations\, which will be useful to 
 achieving highly accurate QD calculations in future. Recent QD calculation
 s on the effect of the initial rotational state of CHD3 on Pt(111) predict
  a large effect on reaction of the orientation of the principal axis of th
 is molecule. In order to react initially non-rotating  molecules have to 
 enter through a "reactive gate" of orientations of the CD3 umbrella axis\,
  which then reorients to react. These results may aid the interpretation o
 f experiments on the effect of rotational alignment of  CHD3 on Ni(100) [
 1]. Finally\, we have used a semi-empirical approach to density functional
  theory to achieve quantitative agreement with experiments on dissociative
  chemisorption of CHD3 on Ni(111).   \nReferences.\n[1] B. L. Yoder\, R
 . Bisson\, and R. D. Beck\, Science 329\, 553 (2010).\n[2] D. R. Killelea\
 , V. L. Campbell\, N. S. Shuman\, and A. L. Utz\, Science 319\, 790 (2008)
 .\n[3] G. J. Kroes\, J.Phys.Chem.Lett. 6\, 4106 (2015).\n[4] F. Nattino\, 
 H. Ueta\, H. Chadwick\, M. E. van Reijzen\, R. D. Beck\, B. Jackson\, M. C
 . van Hemert\, and G. J. Kroes\, J.Phys.Chem.Lett. 5\, 1294 (2014).
LOCATION:CH G1 495 https://plan.epfl.ch/?room==CH%20G1%20495
STATUS:CONFIRMED
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