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Copper Cobalt Selenide as a High-Efficiency Bifunctional Electrocatalyst for Overall Water Splitting: Combined Experimental and Theoretical Study
journal contribution
posted on 2020-02-21, 22:04 authored by Xi Cao, Julia E. Medvedeva, Manashi NathNonprecious metal-based catalysts
for full water splitting are
still being sought after by several groups of researchers, owing to
their promising practical application in energy conversion devices.
In this article, nanostructured CuCo2Se4 comprising
earth-abundant elements have been reported to exhibit superior bifunctional
electrocatalytic activity for both oxygen evolution reaction (OER)
and hydrogen evolution reaction (HER) under alkaline conditions. The
CuCo2Se4 electrocatalyst with a spinel structure
type requires low overpotential of 320 mV to reach current density
of 50 mA cm–2 for OER and 125 mV to achieve 10 mA
cm–2 for HER, respectively, which is lower than
other reported transition metal chalcogenide electrocatalysts based
on Co/Cu, and significantly lower than the well-known precious metal
oxide catalysts (IrOx and RuOx). To understand the origin of high catalytic performance
in CuCo2Se4, density functional theory (DFT)
has been utilized to study the structural, electronic, and magnetic
properties of bulk CuCo2Se4 as well as slabs
with (100) and (111) surface orientations with and without OH– adsorption. The theoretical results show that CuCo2Se4 is in a metallic state with a high electrical
conductivity which plays a crucial role in the catalytic activity.
Comparison between Co and Cu revealed that Co sites exhibit better
OER catalytic activity. Importantly, a surface enhancement of the
local magnetic moment on the Co atoms is found to be limited to the
top layer in the (100) slab, whereas such variation of the local magnetic
moment affects all layers of the (111) slab, strongly favoring OH– adsorption on Co atom at the (111) surface and making
the (111) surface more catalytically active. The different surface
energies of (111) and (100) surfaces were also observed from DFT studies
which will have a pronounced influence on the observed catalytic activity
of these surfaces.
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results showbifunctional electrocatalytic activityCo atomsCuCo 2 Se 4 electrocatalystRuO xbulk CuCo 2 Se 4Water Splitting125 mVnanostructured CuCo 2 Se 4spinel structure typehydrogen evolution reactionOHenergy conversion devicesCo atommetal oxide catalystssurface enhancementDFT studieswater splittingoxygen evolution reaction320 mVHERearth-abundant elementsOERHigh-Efficiency Bifunctional Electrocatalysttransition metal chalcogenide electrocatalystsCopper Cobalt SelenideCo sites exhibitslabCuCo 2 Se 4IrO xsurface energiesTheoretical Study Nonprecious metal-based catalysts
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