Electrochemical
CO2 reduction technology plays an important
role in reducing CO2 into valuable chemical fuels. Therein,
Cu-based catalysts show superior performance for producing high-value
C2+ products. Here, we illustrate the ascendency of high-index
facets of Cu catalysts in producing C2+ products and find
that two kinds of sites favor C–C coupling on the surface.
One is prone to adsorb the C–C coupling structure by spanning
stepped coppers with different coordination numbers. The other is
to embed the structure along two columns of Cu with similar characteristics
through O and C adsorbed simultaneously. Within all research surfaces,
the coupling energy barrier is lowest on the Cu(911) facet, which
is consistent with the experiment. The less charged sites promote
the stabilization of the CO–CO structure as determined by charge
analysis. Furthermore, our results suggest that the high selectivity
for C2+ products on a Cu surface could significantly come
from the contribution of the high-index facet.
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