Cover Image, Volume 114, Issue 1
Article first published online: 22 NOV 2013
Copyright © 2013 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Volume 114, Issue 1, pages i–ii, 5 January 2014
How to Cite
(2014), Cover Image, Volume 114, Issue 1. Int. J. Quantum Chem., 114: i–ii. doi: 10.1002/qua.24583
- Issue published online: 22 NOV 2013
- Article first published online: 22 NOV 2013
- Cited By
The cover shows the methane reforming catalytic cycle over a M–CeO2 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.