Adsorption of gold and silver glycinate on graphene and graphene oxide surface: A DFT study

Heshami, Monireh; Tavangar, Zahra; Taheri, Bijan

doi:10.1016/j.apsusc.2023.156676

Cited by 16 publications

(3 citation statements)

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“…As mentioned earlier, graphene, as the earliest extensively studied two-dimensional nanocarbon material, holds substantial promise in the adsorption [18,19] and detection of small molecule gases [20][21][22], owing to its expansive specific surface area, heightened conductivity, and rapid photoelectric response [23,24]. Current research has unequivocally demonstrated graphene's potential as an efficient adsorbent for harmful gases, attributable to its surface interaction with numerous small molecule gases.…”

Section: Introductionmentioning

confidence: 99%

Optimizing the Local Charge of Graphene via Iron Doping to Promote the Adsorption of Formaldehyde Molecules—A Density Functional Theory Study

Zhang,

Chen,

Cheng

et al. 2023

Coatings

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Formaldehyde is a colorless, pungent, and highly volatile toxic gas known for its detrimental effects on the brain, respiratory, and nervous systems. The adsorption method emerges as an effective approach for detecting and mitigating formaldehyde gas, with the adsorption material serving as its core component. Graphene, a two-dimensional nanomaterial with remarkable properties, exhibits enhanced adsorption capabilities when subjected to metal doping, which alters its local geometric and charge characteristics. In this investigation, theoretical first-principles density functional technology was employed to optimize the efficiency of Fe-doped graphene in formaldehyde adsorption. The calculated adsorption bond length and energy were used to determine the type of adsorption. Then, the calculated Bader charge, density of states (partial density of states), and differential valence charge density distribution were used to analyze the electron transfer process before and after adsorption. Finally, the theoretical optical properties analysis result was applied to analyze the potential of Fe-doped graphene for formaldehyde detection. The findings indicated that Fe-doped graphene constitutes a viable and stable doping structure, accompanied by a notable shift in valence charge distribution around the doped iron atom. This altered charge distribution facilitated the chemical adsorption process, leading to reduced adsorption spacing and increased adsorption energy. Throughout the chemical adsorption process, there was evident charge transfer between carbon (formaldehyde) and iron atoms, as well as between oxygen (formaldehyde) and iron atoms. The formation of adsorption bonds primarily involved the p-orbital electrons of carbon and oxygen atoms, along with the p- and d-orbital electrons of iron atoms. Ultimately, the Fe-doped graphene material exhibited promising applications in the realm of formaldehyde molecular detection, marked by significant theoretical disparities in optical properties before and after the adsorption process.

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Section: Introductionmentioning

confidence: 99%

Optimizing the Local Charge of Graphene via Iron Doping to Promote the Adsorption of Formaldehyde Molecules—A Density Functional Theory Study

Zhang,

Chen,

Cheng

et al. 2023

Coatings

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“…Graphene oxide (GO) is a very interesting carbon structure with oxygen groups (carboxyl, epoxy, hydroxyl, phenol) attached to it and sp 2 and sp 3 hybridized carbon atoms (Bulin, 2023;Heshami et al, 2023). GO is produced from the oxidation process on graphite material using the Hummer method and peeling the coating into thin sheets by reducing the coating (Banda et al, 2023).…”

Section: Introductionmentioning

confidence: 99%

Synthesis of Graphene Oxide using Hummers Method as Adsorbent of Malachite Green Dye

Amri

Hanifah

2023

IJMR

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Graphene oxide materials were successfully synthesized using the Hummer method with XRD, FTIR, and BET characterization results. Graphene oxide material was used as malachite green dye adsorbent. The surface area of graphene oxide material and the maximum adsorption capacity were 157.360 m2/g and 106.383 mg/g. The selectivity process of graphene oxide material to the three dyes showed the most effective malachite green dye. The optimum pH of adsorption was obtained at pH 4. The optimum time of adsorption occurred at 120 minutes and the kinetics model followed PSO. The isotherm data followed Langmuir isotherm and the adsorption process was endoetrmic and spontaneous. The regeneration results showed the ability up to five cycles with a decrease of 40.019% from 96.698% to 56.679%.

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“…Graphene oxide is a single layer of graphite with sp 2 and sp 3 hybridized carbon atoms and numerous functional groups on the surface such as epoxy (-O-) and hydroxyl (-OH) and carboxyl (-COOH) and carbonyl (-C=O) towards the margins. Graphene oxide has good physical and chemical properties where it has a large surface area, outstanding conductivity, and also has good catalytic activity (Heshami et al, 2023) . The characteristics of many functional groups, especially oxygen in the graphene oxide structure, which will bind to cations in the LDH surface structure are expected to improve the structure of LDH and increase its adsorption capacity (Rashed et al, 2022) .…”

Section: Introductionmentioning

confidence: 99%

Malachite Green Dye Adsorption from Aqueous Solution using a Ni/Al Layered Double Hydroxide-Graphene Oxide Composite Material

Amri

Lesbani

Mohadi

2023

Sci. Technol. Indones

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Ni/Al layered double hydroxide and Ni/Al-graphene oxide composite materials were created using the coprecipitation method. The materials were successfully synthesized and prepared using XRD, FT-IR, and BET studies. The optimal pH as a result of malachite green dye adsorption is pH 4. The kinetics models of all materials follow the pseudo second order model. After being composited with graphene oxide, the maximum adsorption capacity of Ni/Al layered double hydroxide increased from 99.010 to 111.111 mg/g. All materials’ isotherm models adhere to the Langmuir isotherm model. The adsorption process was endothermic and spontaneous. The Ni/Al-graphene oxide composite material has a more stable structure than the Ni/Al layered double hydroxide. The regeneration procedure was repeated five times, and the Ni/Al-graphene oxide composite material did not show a significant decrease until the fifth cycle, when it dropped from 97.561 to 77.046%, however the Ni/Al layered double hydroxide material dropped rapidly from 85.00 to 5.667%.

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Adsorption of gold and silver glycinate on graphene and graphene oxide surface: A DFT study

Cited by 16 publications

References 50 publications

Optimizing the Local Charge of Graphene via Iron Doping to Promote the Adsorption of Formaldehyde Molecules—A Density Functional Theory Study

Optimizing the Local Charge of Graphene via Iron Doping to Promote the Adsorption of Formaldehyde Molecules—A Density Functional Theory Study

Synthesis of Graphene Oxide using Hummers Method as Adsorbent of Malachite Green Dye

Malachite Green Dye Adsorption from Aqueous Solution using a Ni/Al Layered Double Hydroxide-Graphene Oxide Composite Material

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