Theory-driven design of high-valence metal sites for water oxidation confirmed using in situ soft X-ray absorption.

@article{Zheng2018TheorydrivenDO,
  title={Theory-driven design of high-valence metal sites for water oxidation confirmed using in situ soft X-ray absorption.},
  author={Xue-li Zheng and Beijiang Zhang and Phil de Luna and Yufeng Liang and Riccardo Comin and Oleksandr Voznyy and Lili Han and F. Pelayo Garc{\'i}a de Arquer and Min Liu and Cao-Thang Dinh and Tom Regier and James J. Dynes and Sisi He and Huolin L. Xin and Huisheng Peng and David Prendergast and Xiwen Du and Edward. H. Sargent},
  journal={Nature chemistry},
  year={2018},
  volume={10 2},
  pages={
          149-154
        }
}
The efficiency with which renewable fuels and feedstocks are synthesized from electrical sources is limited at present by the sluggish oxygen evolution reaction (OER) in pH-neutral media. We took the view that generating transition-metal sites with high valence at low applied bias should improve the activity of neutral OER catalysts. Here, using density functional theory, we find that the formation energy of desired Ni4+ sites is systematically modulated by incorporating judicious combinations… 
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TLDR
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Assessing nickel oxide electrocatalysts incorporating diamines and having improved oxygen evolution activity using operando UV/visible and X-ray absorption spectroscopy.
TLDR
The OER activity of a nickel oxide electrocatalyst was dramatically improved following the addition of a diamine to the electrolyte solution during electrodeposition, indicating structural distortion is likely the most important factor in enhancing the O ER activity of inorganic-organic composite catalysts.
Electronic Structure Evolution in Tricomponent Metal Phosphides with Reduced Activation Energy for Efficient Electrocatalytic Oxygen Evolution.
TLDR
Tricomponent metal phosphides with hollow structures are synthesized from cobalt-contained metal organic frameworks by tailoring the feeding ratios of Ni and Fe, followed by a high-temperature reduction and a subsequent phosphidation process, demonstrating a versatile method to use MOFs as precursors for synthesizing high-efficient water splitting electrocatalysts.
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References

SHOWING 1-10 OF 64 REFERENCES
Effect of doping β-NiOOH with Co on the catalytic oxidation of water: DFT+U calculations.
  • F. Costanzo
  • Chemistry
    Physical chemistry chemical physics : PCCP
  • 2016
TLDR
This work highlights how optimizing the binding energies of the various intermediates (O, OH and H2O) on the Ni and Co surface sites, may be key to reducing the overpotential.
An Operando Investigation of (Ni–Fe–Co–Ce)Ox System as Highly Efficient Electrocatalyst for Oxygen Evolution Reaction
The oxygen evolution reaction (OER) is a critical component of industrial processes such as electrowinning of metals and the chlor-alkali process. It also plays a central role in the development of a
Mechanistic studies of the oxygen evolution reaction mediated by a nickel-borate thin film electrocatalyst.
TLDR
The kinetic profiles of water splitting by a self-assembled nickel-borate (NiBi) OEC are reported and the critical role of PCET pre-equilibria in catalyst self-assembly and turnover is highlighted, suggesting a reassessment in how OEC activities of different catalysts are compared and rationalized.
Identification of highly active Fe sites in (Ni,Fe)OOH for electrocatalytic water splitting.
TLDR
It is established that Fe(3+) in Ni(1-x)Fe(x)OOH occupies octahedral sites with unusually short Fe-O bond distances, induced by edge-sharing with surrounding [NiO6] octahedra, which results in near optimal adsorption energies of OER intermediates and low overpotentials at Fe sites.
In Situ Observation of Active Oxygen Species in Fe-Containing Ni-Based Oxygen Evolution Catalysts: The Effect of pH on Electrochemical Activity.
TLDR
This work emphasizes the relevance of the electrolyte effect to obtain catalytically active phases in Ni-based OECs, in addition to the key role of the Fe impurities.
A Perovskite Oxide Optimized for Oxygen Evolution Catalysis from Molecular Orbital Principles
TLDR
The high activity of BSCF was predicted from a design principle established by systematic examination of more than 10 transition metal oxides, which showed that the intrinsic OER activity exhibits a volcano-shaped dependence on the occupancy of the 3d electron with an eg symmetry of surface transition metal cations in an oxide.
Guidelines for the Rational Design of Ni-Based Double Hydroxide Electrocatalysts for the Oxygen Evolution Reaction
The oxygen evolution reaction (OER) is one of the major bottlenecks hindering the implementation of a global economy based on solar fuels. It is known that Ni-based catalysts exhibit remarkable
Mechanism and Activity of Water Oxidation on Selected Surfaces of Pure and Fe-Doped NiOx
Mixed nickel–iron oxides have recently emerged as promising electrocatalysts for water oxidation because of their low cost and high activity, but the composition and structure of the catalyst’s
Theoretical investigation of the activity of cobalt oxides for the electrochemical oxidation of water.
TLDR
The results of theoretical investigations of the relative stability of layered and spinel bulk phases of Co oxides, as well as the stability of selected surfaces as a function of applied potential and pH are reported.
Bifunctional non-noble metal oxide nanoparticle electrocatalysts through lithium-induced conversion for overall water splitting
TLDR
It is demonstrated that lithium-induced ultra-small NiFeOx nanoparticles are active bifunctional catalysts exhibiting high activity and stability for overall water splitting in base better than the combination of iridium and platinum as benchmark catalysts.
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