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나노물질 및 화학반응 연구단
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Atomistic characterization of the active-site solvation dynamics of a model photocatalyst

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Title
Atomistic characterization of the active-site solvation dynamics of a model photocatalyst
Author(s)
Van Driel T.B.; Kjaer K.S.; Hartsock R.W.; Dohn A.O.; Harlang T.; Chollet M.; Christensen M.; Gawelda W.; Henriksen N.E.; Jong Goo Kim; Haldrup K.; Kyung Hwan Kim; Hyotcherl Ihee; Kim J.; Lemke H.; Sun Z.; Sundstroöm V.; Zhang W.; Zhu D.; MØller K.B.; Nielsen M.M.; Gaffney K.J.
Publication Date
2016-11
Journal
NATURE COMMUNICATIONS, v.7, no., pp.13678 -
Publisher
NATURE PUBLISHING GROUP
Abstract
The interactions between the reactive excited state of molecular photocatalysts and surrounding solvent dictate reaction mechanisms and pathways, but are not readily accessible to conventional optical spectroscopic techniques. Here we report an investigation of the structural and solvation dynamics following excitation of a model photocatalytic molecular system [Ir 2 (dimen) 4 ] 2+, where dimen is para-diisocyanomenthane. The time-dependent structural changes in this model photocatalyst, as well as the changes in the solvation shell structure, have been measured with ultrafast diffuse X-ray scattering and simulated with Born-Oppenheimer Molecular Dynamics. Both methods provide direct access to the solute-solvent pair distribution function, enabling the solvation dynamics around the catalytically active iridium sites to be robustly characterized. Our results provide evidence for the coordination of the iridium atoms by the acetonitrile solvent and demonstrate the viability of using diffuse X-ray scattering at free-electron laser sources for studying the dynamics of photocatalysis. © The Author(s) 2016
URI
http://pr.ibs.re.kr/handle/8788114/3248
DOI
10.1038/ncomms13678
ISSN
2041-1723
Appears in Collections:
Center for Nanomaterials and Chemical Reactions(나노물질 및 화학반응 연구단) > Journal Papers (저널논문)
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