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Cover Image, Volume 114, Issue 1
Publication year - 2013
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24583
Subject(s) - cover (algebra) , dissociation (chemistry) , catalysis , chemistry , citation , computer science , nanotechnology , physics , materials science , world wide web , organic chemistry , mechanical engineering , engineering
The cover shows the methane reforming catalytic cycle over a M–CeO 2 surface. The cycle activates methane through C–H hemolytic dissociation, reducing the surface. The surface is further reduced upon product desorption, then re‐oxidized by gas phase oxygen. DFT methods struggle to properly represent the localized electronic states on reduced Ce or M atoms. On page 8 , Matthew D. Krcha and Michael J. Janik clarify this challenge, and review approaches to correct DFT self‐interaction errors for examining redox catalysis on mixed metal oxide surfaces.