Efficient one-pot two-step electrochemical synthesis of highly oxidized graphene oxide for enhanced energy and environmental applications: Structure elucidation through DFT simulations

Kumar, Navneet; Verma, Swati; Kumar, Pankaj; Khan, Abbas Ahmad; Park, Jinsub; Srivastava, Vimal Chandra

doi:10.1016/j.carbon.2023.118722

Cited by 9 publications

(2 citation statements)

References 80 publications

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“…A supercapacitor was recently fabricated using highly oxidized GO, and the DFT analysis was conducted to determine how this GO was formed from a graphite sheet [142]. Accordingly, a bilayer graphite sheet revealed that the surface of the material had negative charges and that the C-C, C-H, and interlayer bond lengths were, respectively, 1.588, 1.105, and 1.60 Å.…”

Section: Simulation Studiesmentioning

confidence: 99%

Recent Progress Using Graphene Oxide and Its Composites for Supercapacitor Applications: A Review

Sriram,

Arunpandian,

Dhanabalan

et al. 2024

Inorganics

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Supercapacitors are prospective energy storage devices for electronic devices due to their high power density, rapid charging and discharging, and extended cycle life. Materials with limited conductivity could have low charge-transfer ions, low rate capability, and low cycle stability, resulting in poor electrochemical performance. Enhancement of the device’s functionality can be achieved by controlling and designing the electrode materials. Graphene oxide (GO) has emerged as a promising material for the fabrication of supercapacitor devices on account of its remarkable physiochemical characteristics. The mechanical strength, surface area, and conductivity of GO are all quite excellent. These characteristics make it a promising material for use as electrodes, as they allow for the rapid storage and release of charges. To enhance the overall electrochemical performance, including conductivity, specific capacitance (Cs), cyclic stability, and capacitance retention, researchers concentrated their efforts on composite materials containing GO. Therefore, this review discusses the structural, morphological, and surface area characteristics of GO in composites with metal oxides, metal sulfides, metal chalcogenides, layered double hydroxides, metal–organic frameworks, and MXene for supercapacitor application. Furthermore, the organic and bacterial functionalization of GO is discussed. The electrochemical properties of GO and its composite structures are discussed according to the performance of three- and two-electrode systems. Finally, this review compares the performance of several composite types of GO to identify which is ideal. The development of these composite devices holds potential for use in energy storage applications. Because GO-modified materials embrace both electric double-layer capacitive and pseudocapacitive mechanisms, they often perform better than pristine by offering increased surface area, conductivity, and high rate capability. Additionally, the density functional theory (DFT) of GO-based electrode materials with geometrical structures and their characteristics for supercapacitors are addressed.

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Section: Simulation Studiesmentioning

confidence: 99%

Recent Progress Using Graphene Oxide and Its Composites for Supercapacitor Applications: A Review

Sriram,

Arunpandian,

Dhanabalan

et al. 2024

Inorganics

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“…Its high hydrophobic surface area and theoretical specific surface area make it an effective adsorbent [ 25 ]. Graphene oxide (GO), produced from graphene through oxidative processes [ 26 , 27 , 28 , 29 , 30 ], introduces functional groups that enhance adsorption capacity through chemical interactions [ 31 , 32 , 33 , 34 , 35 ]. Reduced graphene oxide (rGO) is derived from GO by reduction, partially restoring the graphene structure and its adsorption properties [ 36 , 37 ].…”

Section: Introductionmentioning

confidence: 99%

Theoretical and Experimental Analysis of Hydroxyl and Epoxy Group Effects on Graphene Oxide Properties

Jaramillo-Fierro,

Cuenca

2024

Nanomaterials

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In this study, we analyzed the impact of hydroxyl and epoxy groups on the properties of graphene oxide (GO) for the adsorption of methylene blue (MB) dye from water, addressing the urgent need for effective water purification methods due to industrial pollution. Employing a dual approach, we integrated experimental techniques with theoretical modeling via density functional theory (DFT) to examine the atomic structure of GO and its adsorption capabilities. The methodology encompasses a series of experiments to evaluate the performance of GO in MB dye adsorption under different conditions, including differences in pH, dye concentration, reaction temperature, and contact time, providing a comprehensive view of its effectiveness. Theoretical DFT calculations provide insights into how hydroxyl and epoxy modifications alter the electronic properties of GO, improving adsorption efficiency. The results demonstrate a significant improvement in the dye adsorption capacity of GO, attributed to the interaction between the functional groups and MB molecules. This study not only confirms the potential of GO as a superior adsorbent for water treatment, but also contributes to the optimization of GO-based materials for environmental remediation, highlighting the synergy between experimental observations and theoretical predictions in advances in materials science to improve sustainability.

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Photocatalytic efficacy of air purifiers equipped with self-cleaning titanium dioxide xerogel coatings against gaseous formaldehyde: A study using DRIFTS and DFT analysis

Verma,

Kumar,

Kim

et al. 2024

Chemical Engineering Journal

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Efficient one-pot two-step electrochemical synthesis of highly oxidized graphene oxide for enhanced energy and environmental applications: Structure elucidation through DFT simulations

Cited by 9 publications

References 80 publications

Recent Progress Using Graphene Oxide and Its Composites for Supercapacitor Applications: A Review

Recent Progress Using Graphene Oxide and Its Composites for Supercapacitor Applications: A Review

Theoretical and Experimental Analysis of Hydroxyl and Epoxy Group Effects on Graphene Oxide Properties

Photocatalytic efficacy of air purifiers equipped with self-cleaning titanium dioxide xerogel coatings against gaseous formaldehyde: A study using DRIFTS and DFT analysis

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