Influence of synthesis parameters on surface area and pore structure of reduced graphene oxide(rGO): Insight via QSDFT analysis

IF 2.4 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications Pub Date : 2025-10-09 DOI:10.1016/j.ssc.2025.116186

Pooja Sharma , Anurag Choudhary , Vikash Chandra Janu , Aruna Yadav , Deepesh Patidar , Prashant Vasistha

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引用次数: 0

Abstract

Herein, the influence of synthesis conditions on the specific surface area (SSA) of reduced graphene oxide (rGO) has been investigated along with pore size distribution(PSD). A series of graphene oxide (GO) samples has been prepared under different conditions and subsequently reduced by L-ascorbic acid. BET (Brunauer-Emmett-Teller) analysis showed surface area varying from 195 to 433 m²g^-1 depending on synthesis parameters. For comparison, rGO has also been prepared by adopting the conventional Hummer's method using graphite flakes and exfoliated graphite as the precursors. It has been found that exfoliating graphite at first stage plays a key role in enhancing surface area in rGO. The pore size distribution of rGO has been assessed by implementing quenched solid density functional theory (QSDFT), which showed the presence of micropores with pore width of 0.78–0.92 nm (mode) and mesopores width ranging from 3 to 25 nm. The study demonstrates that reaction conditions adopted during GO synthesis significantly affect the surface area in rGO obtained after reduction. It paves the way towards synthesizing high surface area rGO by minimizing usage of oxidants and ultrasonication, along with pore size estimation using QSDFT.

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合成参数对还原氧化石墨烯（rGO）表面积和孔结构的影响：通过QSDFT分析的洞察

本文研究了合成条件对还原氧化石墨烯（rGO）比表面积（SSA）和孔径分布（PSD）的影响。在不同条件下制备了一系列氧化石墨烯（GO）样品，并经l -抗坏血酸还原。BET （brunauer - emmet - teller）分析显示，根据合成参数的不同，表面积在195 ~ 433 mg2 -1之间变化。为了比较，我们也采用传统的Hummer方法，以石墨薄片和剥落石墨为前驱体制备了还原氧化石墨烯。研究发现，石墨在第一阶段的剥落对提高氧化石墨烯的比表面积起着关键作用。采用淬火固体密度泛函理论（QSDFT）对还原氧化石墨烯的孔径分布进行了评估，结果表明，还原氧化石墨烯存在微孔，孔径宽度为0.78 ~ 0.92 nm（模式），介孔宽度为3 ~ 25 nm。研究表明，氧化石墨烯合成过程中所采用的反应条件对还原后得到的还原氧化石墨烯的表面积有显著影响。它通过减少氧化剂和超声波的使用，以及使用QSDFT进行孔径估计，为合成高表面积的还原氧化石墨烯铺平了道路。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Solid State Communications 物理-物理：凝聚态物理

CiteScore

3.40

自引率

4.80%

发文量

287

审稿时长

51 days

期刊介绍： Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged. A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions. The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.