First-Principles Determination of Active Sites of Ni Metal-Based Electrocatalysts for Hydrogen Evolution Reaction

Dong, Yujuan; Dang, Jing-Shuang; Wang, Wenliang; Yin, Shiwei; Wang, Yun

doi:10.1021/acsami.8b12573

Cited by 47 publications

(34 citation statements)

References 50 publications

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“…Additionally, the sites on the bridge between two top Ni atoms are also considered but are found to quickly physically adsorb to the top of Ni sites (S1). This results are agree with previous DFT studies 22 .…”

Section: Characterization Of Cu Fe Co-doped Ni Porous Nanoclusterssupporting

confidence: 94%

Cu- and Fe-Codoped Ni Porous Networks as an Active Electrocatalyst for Hydrogen Evolution in Alkaline Medium

Hegde

Sun

Dinh

et al. 2019

ACS Appl. Mater. Interfaces

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Highly active catalysts from the earth-abundant metals are essential to materialize the low-cost production of hydrogen through water splitting. Herein, nickel porous networks codoped with Cu and Fe prepared by thermal reduction of pre-synthesized Cu, Fe co-doped Ni(OH)2 nanowires is reported. The sample consists of highly porous network clusters of ~1 µm with a pore size of 10 nm -100 nm and comprised of nanoparticles of ~80 nm. Among the various doped compositions, the NiCu0.05Fe0.025 exhibits excellent catalytic activity with a low overpotential of 60 mV for hydrogen evolution reaction (HER) in 1 M KOH solution and specific activity of 0.1 mA cm -2 at 117 mV overpotential calculated based on the electrochemical active surface area (ECSA). The density functional theory calculations reveal the shift of d-bands of nickel to lower values via co-doping of Cu and Fe, resulting in the lowered hydrogen adsorption energy (△GH = -0.131 eV) which is close to ΔGH for Pt (-0.09 eV). When NiCu0.05Fe0.025(OH)2 nanowires is used as an oxygen evolution reaction (OER) catalyst and is coupled with NiCu0.05Fe0.025 porous networks for overall water splitting, the NiCu0.05Fe0.025 || NiCu0.05Fe0.025(OH)2 catalyst couple achieves a current density of 10 mA cm -2 at 1.491 V similar to that of Pt/C || RuO2 couple and offers a negligible loss in the performance when operated at 20 mA cm -2 for 30 hours.

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Section: Characterization Of Cu Fe Co-doped Ni Porous Nanoclusterssupporting

confidence: 94%

Cu- and Fe-Codoped Ni Porous Networks as an Active Electrocatalyst for Hydrogen Evolution in Alkaline Medium

Hegde

Sun

Dinh

et al. 2019

ACS Appl. Mater. Interfaces

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“…56 On the other hand, at the low potentials of the HER the surface atoms may be reduced to the metallic state. Density functional theory (DFT) calculations by Dong et al 45 show that at metallic Ni(111) surfaces, i.e. with Ni in oxidation state zero, the surface binds hydrogen atoms too tightly for maximum reaction rate.…”

Section: Resultsmentioning

confidence: 99%

Optimized Nickel-Cobalt and Nickel-Iron Oxide Catalysts for the Hydrogen Evolution Reaction in Alkaline Water Electrolysis

Faid

Barnett

Seland

et al. 2019

J. Electrochem. Soc.

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Ni and Ni-doped with transition metals (TM) such as Fe and Co represent the most suitable electrodes for hydrogen evolution reaction (HER) in alkaline media. Various compositions of co-precipitated Ni 1+x Fe 2−x O 4 and Ni 1+y Co 2−y O 4 nanoparticles were investigated. The intrinsic HER catalytic activity is the same for all the catalysts, which we relate to similar values of the iso-electric point (IEP). However, the mass catalytic activity of the catalysts changes through a modification of the electrochemical surface area. Fractional reaction orders for hydrogen evolution revealed in all catalyst compositions are due to double layer effects and surface acid-base equilibria. Reaction order and Tafel slope of the catalysts are compatible with electrochemical adsorption as the rate-determining step for the HER. Tafel slopes were also evaluated independently from impedance spectroscopy, in good agreement with the polarization curves. Electrodes prepared from catalyst inks containing an anion-exchange ionomer displayed inferior catalytic activity for the HER as compared to electrodes prepared with Nafion in the ink. Chronoamperometry confirmed the sustained superior hydrogen kinetics over time of NiFe 2 O 4 and NiCo 2 O 4 composition over that of NiO. ) unless CC License in place (see abstract). ecsdl.org/site/terms_use address. Redistribution subject to ECS terms of use (see 129.241.231.30 Downloaded on 2019-05-09 to IP F520 Journal of The Electrochemical Society, 166 (8) F519-F533 (2019) ) unless CC License in place (see abstract). ecsdl.org/site/terms_use address. Redistribution subject to ECS terms of use (see 129.241.231.30 Downloaded on 2019-05-09 to IP ) unless CC License in place (see abstract). ecsdl.org/site/terms_use address. Redistribution subject to ECS terms of use (see 129.241.231.30 Downloaded on 2019-05-09 to IP ) unless CC License in place (see abstract). ecsdl.org/site/terms_use address. Redistribution subject to ECS terms of use (see 129.241.231.30 Downloaded on 2019-05-09 to IP

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“…45,48,66,92 Thus adsorption at the surface, both leading to an enhancement of the kinetics of the Volmer step ( Figure 2). 50,91 As a result, the HOR starts at lower overpotential, as evidenced by an emergence of the second anodic peak (labeled as a2 in Figure 3a) in CVs in H2 atmosphere. This peak shifts towards E = 0 V vs RHE with the NiOx coverage and an ensuing decrease of Ni-Had binding energy (Figure 3).…”

Section: Hor On Monometallic Ni Electrodesmentioning

confidence: 95%

Recent Advances in the Understanding of Nickel-Based Catalysts for the Oxidation of Hydrogen-Containing Fuels in Alkaline Media

et al. 2020

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Nickel is a very abundant transition metal in the Earth crust, and finds numerous applications in electrochemical processes where metallic Ni or its oxides are thermodynamically stable, particularly in alkaline environments. This contribution addresses electrocatalytic properties of Ni-based catalysts in reactions of fuel oxidation in alkaline media. It firstly details the electrochemical behavior of Ni in alkaline media and approaches to determine the active surface area of Ni electrodes. Secondly, the electrocatalytic activities of Ni-based electrocatalysts for the alkaline hydrogen oxidation reaction are described (an endeavor for the development of anion exchange membrane fuel cells), along with a detailed analysis of the strategies put forward to improve them. It is notably shown that the state of Ni surface (oxidized or reduced) largely determines its electrocatalytic activity. This state of the surface also conveys a pivotal importance regarding the activity of Ni for the oxidation of complex fuels (borohydride, boranes and hydrazine). Finally, emphasis is made on the durability of Ni-based catalysts in alkaline environments. It is shown that in such media, the materials durability of Ni-based electrodes can be high, but this does not necessarily warrant stable electrocatalytic activity, owing to possible deactivation following surface oxide or bulk hydride formation in operation.

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First-Principles Determination of Active Sites of Ni Metal-Based Electrocatalysts for Hydrogen Evolution Reaction

Cited by 47 publications

References 50 publications

Cu- and Fe-Codoped Ni Porous Networks as an Active Electrocatalyst for Hydrogen Evolution in Alkaline Medium

Cu- and Fe-Codoped Ni Porous Networks as an Active Electrocatalyst for Hydrogen Evolution in Alkaline Medium

Optimized Nickel-Cobalt and Nickel-Iron Oxide Catalysts for the Hydrogen Evolution Reaction in Alkaline Water Electrolysis

Recent Advances in the Understanding of Nickel-Based Catalysts for the Oxidation of Hydrogen-Containing Fuels in Alkaline Media

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