Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 8, Issue 23, Pages 5810-5814Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.7b02683
Keywords
-
Categories
Funding
- Laboratory Directed Research and Development Program of Oak Ridge National Laboratory
- U.S. Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division
- Office of Science of the U.S. Department of Energy [DE-AC05-00OR22725]
Ask authors/readers for more resources
Upgrading of primary alcohols by C-H bond breaking currently requires temperatures of >200 degrees C. In this work, new understanding from simulation of a temperature-programmed reaction study with methanol over a CeO2(111) surface shows C-H bond breaking and the subsequent desorption of formaldehyde, even below room temperature. This is of particular interest because CeO2 is a naturally abundant and inexpensive metal oxide. We combine density functional theory and kinetic Monte Carlo methods to show that the low-temperature C-H bond breaking occurs via disproportionation of adjacent methoxy species. We further show from calculations that the same transition state with comparable activation energy exists for other primary alcohols; with ethanol, 1-propanol, and 1-butanol explicitly calculated. These findings indicate a promising class of transition states to search for in seeking low-temperature C-H bond breaking over inexpensive
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available