Oxygen evolution reaction (OER) is regarded as the rate determining step of electrocatalytic overall water splitting, enabling the OER electrocatalysts should meet the standards of high activity, low cost, good...
Co3O4, as the support of single-atom
catalysts,
is effective in electron-structure modulation to get distinct methanol
adsorption behaviors and adjustable reaction pathways for the methanol
oxidation reaction. Herein, we considered the facets that constitute
a Co vacancy of the Co3O4(111) facet and a foreign
metal atom M (M = Fe, Ni, Cu, Ru, Rh, Pd, Ag, Os, Ir, Pt, Au, Mn)
leading to single-atom catalysts. The Mn1@Co3O4(111) facet is the facet considered the most favorable
among all of the possible terminations. Oxygen adsorption, decomposition,
and its co-adsorption with methanol are the vital steps of methanol
oxidation at the exposed Mn1@Co3O4(111) facet, giving rise to the stable configuration: two O* and
one CH3OH* adsorbates. Then, the Mn1@Co3O4(111) facet activates the O–H and C–H
bonds within CH3OH*, advances CH3O* →
H2CO* → HCOO* → COO*, and releases the products
H2, H2O, and CO2 consecutively.
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