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Cooperativity in Bimetallic SACs: An Efficient Strategy for Designing Bifunctional Catalysts for Overall Water Splitting
journal contribution
posted on 2019-12-13, 22:44 authored by Afshan Mohajeri, Nasimeh Lari DashtiDesigning novel support materials for single-atom catalysts
(SACs)
is a recent challenge for the water splitting reaction. Despite advances
in 2D nanomaterials and their heterostructures for application in catalysis, investigation
on finite-size supports is scarce. Recently, flat boron has emerged
as a fascinating concept in cluster science. Accordingly, in the present
study, the ability of the finite-size quasiplanar cluster of boron,
namely B36, as a potential support for transition metals
from 3d series (Sc–Zn) is theoretically investigated. We found
that B36 is firm to support the single metal atom steadily.
Then, the electrocatalytic activity of doped B36 was systematically
investigated toward the oxygen evolution reaction (OER) and hydrogen
evolution reaction (HER). Activity analysis indicates that Ni-doped
B36 and Ti-doped B36 are promising electrocatalysts
for OER and HER, respectively, outperforming pristine B36. However, despite the superior performance of single-atom doping
over the pristine B36, none of the examined systems can
act as a bifunctional catalyst for both OER and HER. In the second
part, we focus on the B38 cluster, because the double-hole
structure provides additional opportunities to tune its electronic
structure via dual doping and achieve improved catalytic performance.
Four pairs of 3d transition metals, FeCr, FeCo, FeNi, and FeCu, are
considered to investigate the intermetallic cooperativity effect on
the OER and HER activities. Based on the results, a greater degree
of synergistic effect is observed in FeNi-codoped B38.
The computed Gibbs free energy for OER and HER confirms the feasibility
of OER on an Fe center and HER on a Ni center. Therefore, it is expected
that the strategy of bimetal codoping on a single-material platform
can provide a new route for designing a bifunctional electrocatalyst
for overall water splitting.
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intermetallic cooperativity effectSACNi-doped B 36hydrogen evolution reaction2 D nanomaterialswater splitting reactionoxygen evolution reactiontransition metalsTi-doped B 36HERWater Splitting Designing novel support materialsOERDesigning Bifunctional Catalystsfinite-size quasiplanar clusterB 38 clusterFeNi-codoped B 38B 36
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