Revealing Ni-based layered double hydroxides as high-efficiency electrocatalysts for the oxygen evolution reaction: a DFT study

Xue, Zhe; Zhang, Xinyu; Qin, Jiaqian; Liu, Riping

doi:10.1039/c9ta06686a

Cited by 80 publications

(51 citation statements)

References 53 publications

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“…NiOOH has been shown as a catalyst for OERs [36,37,66], and the exposed surface O sites play a vital role for its OER activity [49]. In the present work, we showed that the O sites on the NiOOH surface can activate the C-H bonds of propane.…”

Section: Selectivity Of Propylenesupporting

confidence: 55%

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Balancing the Activity and Selectivity of Propane Oxidative Dehydrogenation on NiOOH (001) and (010)

Liu

Wang

Han

et al. 2020

Trans. Tianjin Univ.

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Propane oxidative dehydrogenation (ODH) is an energy-efficient approach to produce propylene. However, ODH suffers from low propylene selectivity due to a relatively higher activation barrier for propylene formation compared with that for further oxidation. In this work, calculations based on density functional theory were performed to map out the reaction pathways of propane ODH on the surfaces (001) and (010) of nickel oxide hydroxide (NiOOH). Results show that propane is physisorbed on both surfaces and produces propylene through a two-step radical dehydrogenation process. The relatively low activation barriers of propane dehydrogenation on the NiOOH surfaces make the NiOOH-based catalysts promising for propane ODH. By contrast, the weak interaction between the allylic radical and the surface leads to a high activation barrier for further propylene oxidation. These results suggest that the catalysts based on NiOOH can be active and selective for the ODH of propane toward propylene.

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Section: Selectivity Of Propylenesupporting

confidence: 55%

“…Nickel oxide hydroxide (NiOOH) is a precursor to the preparation of NiO and has been widely investigated for oxygen evolution reactions (OERs) in electro/photocatalytic water splitting systems [35][36][37][38]. NiOOH shows high activity for water oxidation, which is rate limiting for the electrocatalytic water splitting reaction.…”

Section: Introductionmentioning

confidence: 99%

Balancing the Activity and Selectivity of Propane Oxidative Dehydrogenation on NiOOH (001) and (010)

Liu

Wang

Han

et al. 2020

Trans. Tianjin Univ.

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“…Moreover, in Fe-free Ni oxides, NiOOH and especially its g phase are often described as potential active electrocatalysts for the OER. 42,43 In particular, g-NiOOH has a layered structure consisting of NiOOH planes and intercalated water molecules or ions, with a larger interplanar distance than b-NiOOH. 44,45 This results in a higher Ni oxidation state in g-NiOOH (3.5-3.67) than in b-NiOOH (3), and thus in a superior catalytic activity.…”

Section: Resultsmentioning

confidence: 99%

High intrinsic activity of the oxygen evolution reaction in low-cost NiO nanowall electrocatalysts

et al. 2020

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“…It is well-known that *OOH species are the vital intermediates in enhancing the OER activity, even if the formation of these species is a kinetically challenging step, as suggested by DFT calculations. [47,48] The effect of electronic modulation on the OER/hydrogen evolution reaction (HER) rates is well-reported in literature, and here the electronic modulation of Co sites, induced by the unique interplay of electrons, facilitates the formation of CoOOH species. [49][50][51] In the case of CoÀ MoÀ PB, the simultaneous inclusion of Mo, P and B creates a synergistic effect to generate the maximum number of active CoOOH species at lower potential, leading to highest OER activity.…”

mentioning

confidence: 85%

Alkaline Water Oxidation Using a Bimetallic Phospho‐Boride Electrocatalyst

et al. 2020

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New oxygen evolution reaction (OER) electrocatalysts based on low‐cost elements, which set new benchmark levels of activity, are vital if water electrolysis is to be applied on a global scale. Herein, a low‐cost bimetallic phospho‐boride catalyst was developed that showed outstanding OER activity of approximately 195 mV to achieve 10 mA cm−2 in alkaline water electrolysis, with a minimal catalyst loading of 0.3 mg cm−2. The contrasting electron transfer property of the metal borides and phosphides when combined in phospho‐boride modulated the electron density of the Co atom, yielding highly active CoOOH species at lower potentials. The addition of Mo at low levels further enhanced the activity by increasing the surface area and by formation of nano‐crystalline domains. The combined contributions from each of the components resulted in a new benchmark mass activity of 666 A g−1 at 300 mV overpotential. This work presents a new avenue towards fabricating electrode materials with exceptional performances.

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Revealing Ni-based layered double hydroxides as high-efficiency electrocatalysts for the oxygen evolution reaction: a DFT study

Abstract: The development of high-activity and earth-abundant non-noble metal electrocatalysts for the oxygen evolution reaction (OER) is highly desirable but is an ongoing challenge facing us now.

Cited by 80 publications

References 53 publications

Balancing the Activity and Selectivity of Propane Oxidative Dehydrogenation on NiOOH (001) and (010)

Balancing the Activity and Selectivity of Propane Oxidative Dehydrogenation on NiOOH (001) and (010)

High intrinsic activity of the oxygen evolution reaction in low-cost NiO nanowall electrocatalysts

Alkaline Water Oxidation Using a Bimetallic Phospho‐Boride Electrocatalyst

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