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Lowering Energy Barriers in Surface Reactions through Concerted Reaction Mechanisms
Author(s) -
Sakong Sung,
Mosch Christian,
Lozano Ariel,
Busnengo H. Fabio,
Groß Axel
Publication year - 2012
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201200526
Subject(s) - chemical reaction , density functional theory , chemical physics , elementary reaction , limiting , chemistry , chemical bond , computational chemistry , reaction mechanism , potential energy surface , reaction rate , redox , nanotechnology , materials science , catalysis , molecule , kinetics , physics , quantum mechanics , organic chemistry , mechanical engineering , engineering
Abstract Any technologically important chemical reaction typically involves a number of different elementary reaction steps consisting of bond‐breaking and bond‐making processes. Usually, one assumes that such complex chemical reactions occur in a step‐wise fashion where one single bond is made or broken at a time. Using first‐principles calculations based on density functional theory we show that the barriers of rate‐limiting steps for technologically relevant surface reactions are significantly reduced if concerted reaction mechanisms are taken into account.