Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 141, Issue 34, Pages 13320-13323Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jacs.9b06804
Keywords
-
Categories
Funding
- Air Force Office of Scientific Research via the Department of Defense Multidisciplinary University Research Initiative [FA9550-15-1-0022]
Ask authors/readers for more resources
Localized surface plasmons generated on metallic nanostructures provide an efficient driving force for catalyzing chemical reactions, the kinetics of which cannot be understood properly by means of density functional theory, despite its wide use in simulating heterogeneous catalytic reaction mechanisms. Herein we report reaction pathways for the ammonia decomposition reaction on ruthenium-doped copper studied by the embedded correlated wavefunction method. Our computations provide a qualitative explanation for the experimentally observed change in the reaction order from thermal catalysis to hot-carrier-mediated photocatalysis, as reported very recently in Zhou, L.; et al. Science 2018, 362, 69.
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