Water interaction with perfect and fluorine-doped Co3O4 (100) surface

Kaptagay, G.A.; Inerbaev, Talgat M.; Mastrikov, Yuri A.; Kotomin, E. A.; Аkilbekov, A.

doi:10.1016/j.ssi.2015.03.012

Cited by 27 publications

(19 citation statements)

References 24 publications

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“…Numerous works show that overpotential of oxide catalyst can be reduced by doping [5]- [7]. Our earlier investigation confirms that doping Co 3 O 4 by fluorine reduces overpotential, resulting in enhancement of catalytic activity [8]. Recent experimental study [9] demonstrates that doping Co 3 O 4 by nitrogen, in the combination with oxygen vacancies, reduces overpotential, improving the overall electrocatalytic activity for OER.…”

Section: Introductionsupporting

confidence: 62%

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First-Principles Modelling of N-Doped Co₃O₄

Kaptagay

Mastrikov

Kotomin

2018

Latvian Journal of Physics and Technical Sciences

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Section: Introductionsupporting

confidence: 62%

“…Calculations were performed using the DFT method [10], as implemented in the computer code VASP 5.4 [11]. Applicability of the method to the system under study was already tested [8]. Core electrons were substituted by the US potentials with the PAW method [12] applied.…”

Section: Methods and Modelmentioning

confidence: 99%

First-Principles Modelling of N-Doped Co₃O₄

Kaptagay

Mastrikov

Kotomin

2018

Latvian Journal of Physics and Technical Sciences

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“…Spin‐Polarized DFT Computation : Spin‐polarized DFT calculations were performed using the Vienna Ab‐initio Simulation Package (VASP) with projector augmented wave pseudopotentials and the Perdew–Burke–Ernzerhof exchange‐correlation functional . The electron correlation was remedied by using the LDA+U approach, with U = 3 eV for Co d‐electrons, which has been shown to reproduce well the experimental structural parameters, heat of formation, and the band gap . The atomic structures and the coordinates (in VASP CONTCAR format) used to model the 001 surface are shown in Figure S23 (Supporting Information).…”

Section: Methodsmentioning

confidence: 99%

Oxygen‐Vacancy Abundant Ultrafine Co₃O₄/Graphene Composites for High‐Rate Supercapacitor Electrodes

et al. 2018

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The metal oxides/graphene composites are one of the most promising supercapacitors (SCs) electrode materials. However, rational synthesis of such electrode materials with controllable conductivity and electrochemical activity is the topical challenge for high‐performance SCs. Here, the Co3O4/graphene composite is taken as a typical example and develops a novel/universal one‐step laser irradiation method that overcomes all these challenges and obtains the oxygen‐vacancy abundant ultrafine Co3O4 nanoparticles/graphene (UCNG) composites with high SCs performance. First‐principles calculations show that the surface oxygen vacancies can facilitate the electrochemical charge transfer by creating midgap electronic states. The specific capacitance of the UCNG electrode reaches 978.1 F g−1 (135.8 mA h g−1) at the current densities of 1 A g−1 and retains a high capacitance retention of 916.5 F g−1 (127.3 mA h g−1) even at current density up to 10 A g−1, showing remarkable rate capability (more than 93.7% capacitance retention). Additionally, 99.3% of the initial capacitance is maintained after consecutive 20 000 cycles, demonstrating enhanced cycling stability. Moreover, this proposed laser‐assisted growth strategy is demonstrated to be universal for other metal oxide/graphene composites with tuned electrical conductivity and electrochemical activity.

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“…For doped slabs, as well as for adsorption configurations, only atomic positions were optimised. Initial adsorption configurations were set based on the results of previous study (Kaptagay et al, 2015).…”

Section: Methods and Modelmentioning

confidence: 99%

Oxygen Evolution Reaction on a N-Doped Co_0.5-Terminated Co₃o₄ (001) Surface

Kaptagay

Sandibaeva

Inerbaev

et al. 2020

Proceedings of the Latvian Academy of Sciences. Section B. Natural, Exact, and Applied Sciences.

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Recent experimental findings suggest that the catalytic activity of Co3O4 for oxygen evolution reaction (OER) could be improved by nitrogen doping. We present preliminary OER modelling on a N-doped Co3O4 surface, with varying concentration of the dopant and its spatial distribution around Cooct and Cotet adsorption sites. The overpotential was calculated for two adsorption sites on seven types of N-doped Co3O4 surface. The largest calculated overpotential value for a N-doped surface was ~1V.

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Water interaction with perfect and fluorine-doped Co3O4 (100) surface

Cited by 27 publications

References 24 publications

First-Principles Modelling of N-Doped Co₃O₄

First-Principles Modelling of N-Doped Co₃O₄

Oxygen‐Vacancy Abundant Ultrafine Co₃O₄/Graphene Composites for High‐Rate Supercapacitor Electrodes

Oxygen Evolution Reaction on a N-Doped Co_0.5-Terminated Co₃o₄ (001) Surface

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Water interaction with perfect and fluorine-doped Co3O4 (100) surface

Cited by 27 publications

References 24 publications

First-Principles Modelling of N-Doped Co3O4

First-Principles Modelling of N-Doped Co3O4

Oxygen‐Vacancy Abundant Ultrafine Co3O4/Graphene Composites for High‐Rate Supercapacitor Electrodes

Oxygen Evolution Reaction on a N-Doped Co0.5-Terminated Co3o4 (001) Surface

Contact Info

Product

Resources

About

First-Principles Modelling of N-Doped Co₃O₄

First-Principles Modelling of N-Doped Co₃O₄

Oxygen‐Vacancy Abundant Ultrafine Co₃O₄/Graphene Composites for High‐Rate Supercapacitor Electrodes

Oxygen Evolution Reaction on a N-Doped Co_0.5-Terminated Co₃o₄ (001) Surface