Published in
American Association for the Advancement of Science, Science Advances, 7(3), 2017
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Catalysis beyond frontier molecular orbitals: Selectivity in partial hydrogenation of multi-unsaturated hydrocarbons on metal catalysts
Journal article published in 2017 by
Wei Liu,
Yingda Jiang,
Karl-Heinz Dostert,
Casey P. O’Brien 
,
Wiebke Riedel,
Aditya Savara ,
Swetlana Schauermann,
Alexandre Tkatchenko
,
Wiebke Riedel,
Aditya Savara ,
Swetlana Schauermann,
Alexandre Tkatchenko
This paper is made freely available by the publisher.
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Abstract
Broadening of inner molecular orbitals upon adsorption can predict chemoselectivity of metal catalysts.