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SUMMARY:Hot electrons in chemical reactions at metal surfaces: From molecu
 lar beam scattering to plasmonic chemistry - Dr Reinhard J. Maurer\, Unive
 rsity of Warwick
DTSTART:20220209T143000Z
DTEND:20220209T153000Z
UID:TALK169811@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:Nonadiabatic effects that arise from the concerted motion of e
 lectrons and atoms at comparable energy and time scales are omnipresent in
  thermal and light-driven chemistry at metal surfaces. Short-lived excited
  (hot) electrons can measurably affect molecule-metal reactions by introdu
 cing energy dissipation\, dynamical steering effects\, and by contributing
  to state-dependent reaction probabilities. [1] Recent experiments have re
 vealed that hot electrons\, created by plasmonic decay upon light exposure
 \, can selectively activate chemical reactions at metal catalyst surfaces.
  I will present our recent efforts to establish a molecular dynamics metho
 d that incorporates important nonadiabatic and quantum effects that arise 
 from hot electrons at metal surfaces. We employ a system-bath description 
 of hot electron effects via the molecular dynamics with electronic frictio
 n method (MDEF). By combining linear response calculations based on Densit
 y Functional Theory [2] with high-dimensional machine-learning-based repre
 sentations\, [3] we are able to apply this approach in comprehensive quant
 itative simulations for important reference problems\, such as the vibrati
 onal state-to-state scattering of NO on Au(111). [4] In doing so\, we can 
 identify the regimes in which MDEF is valid. I further provide a detailed 
 analysis of the limitations of the existing approach and our ongoing effor
 ts to include quantum tunnelling effects\, memory effects\, and explicit e
 xcited-state effects to capture the dynamics of light-driven hot-electron 
 chemistry.\n[1] Bartels et al\, Chem. Sci. 2\, 1647−1655 (2011)\n[2] R. 
 J. Maurer\, M. Askerka\, V. S. Batista\, J. C. Tully\, Phys. Rev. B 94\, 1
 15432 (2016)\n[3] Y. Zhang\, R. J. Maurer\, B. Jiang\, J. Phys. Chem. C 12
 4\, 186-195 (2020)\n[4] C. L. Box\, Y. Zhang\, R. Yin\, B. Jiang\, R. J. M
 auer\, JACS Au\, DOI: 10.1021/jacsau.0c00066 (2020)
LOCATION:Wolfson Lecture Theatre\, Dept. of Chemistry &amp\; Zoom
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