Density functional theory simulation of cobalt oxide aggregation and facile synthesis of a cobalt oxide, gold and multiwalled carbon nanotube based ternary composite for a high performance supercapattery

Javed Iqbal; Lijie Li; Arshid Numan; Saqib Rafique; Rashida Jafer; Sharifah Mohamad; Mohammad Khalid; K. Ramesh; S. Ramesh

doi:10.1039/C9NJ02473E

Density functional theory simulation of cobalt oxide aggregation and facile synthesis of a cobalt oxide, gold and multiwalled carbon nanotube based ternary composite for a high performance supercapattery†

Javed Iqbal,^ab Lijie Li,

^c Arshid Numan,*^de Saqib Rafique,^c Rashida Jafer,^f Sharifah Mohamad,^a Mohammad Khalid,^e K. Ramesh^g and S. Ramesh

*^g

Author affiliations

* Corresponding authors

^a Department of Chemistry, Faculty of Science, University of Malaya, Kuala Lumpur 50603, Malaysia

^b Center of Nanotechnology, King Abdulaziz University, Jeddah 21589, Saudi Arabia

^c Multidisciplinary Nanotechnology Centre, College of Engineering, Swansea University, Swansea SA1 8EN, UK

^d State Key Laboratory of ASIC and System, SIST, Fudan University, Shanghai, China
E-mail: numan.arshed@gmail.com
Fax: +603-7967 4146
Tel: +603-7967 4391

^e Graphene & Advanced 2D Materials Research Group (GAMRG), School of Science and Technology, Sunway University, No. 5, Jalan Universiti, Bandar Sunway, 47500 Subang Jaya, Selangor, Malaysia

^f Department of Physics, Faculty of Science, King Abdulaziz University, Jeddah 21589, Saudi Arabia

^g Center for Ionics University of Malaya, Department of Physics, Faculty of Science, University of Malaya, Kuala Lumpur 50603, Malaysia
E-mail: rameshtsubra@gmail.com

Abstract

A novel ternary composite consisting of cobalt oxide (Co₃O₄) nanoparticles (NPs) grown on multiwalled carbon nanotubes (MWCNTs) and mixed with gold (Au) NPs is synthesized by a single step hydrothermal route. Initially, density functional theory (DFT) simulations were carried out to model the aggregation of Co₃O₄ NPs and validated further with experimental results. To circumvent this issue, MWCNTs with gold NPs were introduced, which significantly reduced the particle aggregation. Standard three electrode cell studies revealed that the Co₃O₄/Au@MWCNT composite possesses an excellent energy density, rate capability and very good cyclic stability compared to unsupported Co₃O₄ or the binary Co₃O₄@MWCNT. The promising electrochemical performance compared to the single Co₃O₄ or the binary Co₃O₄@MWCNT materials is assigned to the synergetic effects of MWCNTs and Au to disaggregate the Co₃O₄ NPs and to enhance the overall conductivity, respectively. In order to get insight into the evaluation of the performance, two electrode devices were assembled employing activated carbon as a negative electrode and the Co₃O₄/Au@MWCNT composite as a positive electrode material. The two electrode supercapattery device demonstrated splendid cycling stability with a retention value of 91.90% in 1 M KOH for over 3500 cycles. Additionally, it exhibited an excellent energy density of 18.80 W h kg⁻¹ at a power density of 302.00 W kg⁻¹. These encouraging outcomes can be associated with the distinctive morphology, outstanding conductive networks, increased electroactive sites, and emergence of strong networking of Co₃O₄, MWCNT and Au in the ternary composite.

New Journal of Chemistry

Density functional theory simulation of cobalt oxide aggregation and facile synthesis of a cobalt oxide, gold and multiwalled carbon nanotube based ternary composite for a high performance supercapattery†

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Density functional theory simulation of cobalt oxide aggregation and facile synthesis of a cobalt oxide, gold and multiwalled carbon nanotube based ternary composite for a high performance supercapattery

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