10.1021/acs.jpcc.7b10439.s001
Seoin Back
Seoin
Back
Min Sun Yeom
Min Sun
Yeom
Yousung Jung
Yousung
Jung
Understanding the Effects of Au Morphology on CO<sub>2</sub> Electrocatalysis
American Chemical Society
2018
nanostructured metal catalysts
site
CO 2 reduction
morphology
coordination
CO 2 Electrocatalysis
H 2 evolution
NP
performance
type
NW
catalyzing CO 2 reduction
density
activity trend
CO 2 electrocatalysis
2018-02-06 00:00:00
Journal contribution
https://acs.figshare.com/articles/journal_contribution/Understanding_the_Effects_of_Au_Morphology_on_CO_sub_2_sub_Electrocatalysis/5907307
Toward
efficient CO<sub>2</sub> electrocatalysis for CO production,
nanostructured Au catalysts have been extensively investigated by
the morphology control of oxygen plasma-induced Au islands, oxide-derived
Au, Au nanowires (NWs), Au nanoparticles (NPs), nanoporous Au thin
films, and Au needles, yet the better performance of one morphology
from another is presently not well-understood, making a rational design
difficult. Here, the effects of metal morphologies are investigated
by focusing on Au NWs and NPs using density functional theory calculations.
It is revealed that activity of two key undercoordinated active sites,
namely, edge and corner sites, varies delicately with different local
coordination environments of various NWs and NPs, and the observed
activity trend is remarkably well-rationalized with a generalized
coordination number. Furthermore, it is identified that the type of
planes and the dihedral angle of the constituent planes are two key
factors determining the catalytic activity. A general activity trend
for CO<sub>2</sub> reduction and H<sub>2</sub> evolution with the
consideration of the density of each type of sites explains why Au
NWs exhibit better catalytic performance than Au NPs, as in experiments.
On the basis of the theoretical understandings, atomic-level insights
and design principles are provided toward efficiently catalyzing CO<sub>2</sub> reduction using nanostructured metal catalysts.