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    Tailoring the supercapacitive behaviors of Co/Zn-ZIF derived nanoporous carbon via incorporating transition metal species: A hybrid experimental-computational exploration

    Year: 2021

    Journal: Chem. Eng. J., Volume 419, SEP 1

    Authors: Yang, Chao; Yun, Sining; Shi, Jing; Sun, Menglong; Zafar, Nosheen; Arshad, Asim; Zhang, Yongwei; Zhang, Lishan

    Organizations: NSFC [51672208]; National Key R&D Program of China [2018YFB1502902]; Key Program for International S&T Cooperation Projects of Shaanxi Province [2019KWZ03, 2019JZ20]; SciTech R&D Program of Shaanxi Province [2015JM5183]; Opening Project of Chongqing Key Laboratory of PhotoElectric Functional Materials [202002]; Open foundation Project of key Laboratory of Plateau Green Building and Ecological Community of Qinghai Province [KLKF-2019-002]

    Keywords: Supercapacitor; Carbon materials; Co; Zn-ZIF; Metal heteroatoms; DFT calculations

    The elaborate design of electrode materials plays a critical role in developing high-performance supercapacitors. In the present work, a convenient avenue is adopted to adjust the supercapacitive behavior of carbon-based electrodes by incorporating transition metals (Co, Nb, Mo, and Fe) into Co/Zn-ZIF derived nitrogen-doped porous carbon (NDPC). The experiment results demonstrated that incorporating transition metal species tuned the microstructure, nanoporous textures, and hydrophilicities of as-prepared Co-NDPC and M/Co-NDPC (M = Nb, Mo, or Fe), which further tailored their supercapacitive performance. Owing to the higher surface area, abundant pores, and superior wettability of Nb/Co-NDPC sample, the corresponding electrode showed the highest specific capacitance of 293 F g-1 at 0.5 A g-1 with an outstanding capacitance retention of 82% at 20 A g-1. All the electrodes displayed remarkable stability over 15,000 charge-discharge cycles. The first-principle density functional theory (DFT) calculations revealed that the superior capacitive behaviors of Nb/Co-NDPC electrode could be attributed to the uneven electrostatic potential surface and robust K+ ion adsorption ability. This work provides an elaborate strategy for designing novel and high-performance electrode materials by adopting DFT calculations for supercapacitors.
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