RT info:eu-repo/semantics/article
T1 Ab initio studies of ethanol dehydrogenation at binary AuPd nanocatalysts
A1 Molina Martín, Luis Miguel
A1 Benito, A.
A1 Alonso Martín, Julio Alfonso
K1 Density functional theory
AB Density Functional Theory (DFT) simulations have been performed to study ethanol anaerobic oxidation at 10-atom binary gold–palladium clusters with varying compositions, ranging from 0% to 100% gold content. For each case, we have studied the loss of two hydrogen atoms, the desorption of acetaldehyde, and recombination of hydrogen into gas-phase H2. The results show that alloying produces sizable changes in the reaction barriers and in the stability of the intermediate species, which are related to different intrinsic reactivities of palladium and gold.
PB Elsevier
YR 2018
FD 2018
LK http://uvadoc.uva.es/handle/10324/29147
UL http://uvadoc.uva.es/handle/10324/29147
LA eng
NO Molecular Catalysis, 2018, Volume 449,Pages 8-13
NO Producción Científica
DS UVaDOC
RD 27-abr-2024