A First-principles Investigation of The Adsorption of CO and NO Molecules on Germanene

We perform ﬁrst-principles calculations to investigate the adsorption process of methyl mercury (MeHg) on germanene with the presence of water molecules. We calculate the formation energy and density of states to determine the effect of the adsorption of MeHg on the structural and electronic properties of germanene. Our results show that MeHg is chemisorbed on germanene through a spontaneous reaction. The calculated formation energy of the system is -1.61 eV. We also carry out charge distribution and charge transfer calculations based on the Mulliken model to understand the adsorption mechanism of MeHg.

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“…We then calculate the formation energy Eform and charge transfer. The Eform is defined by using the following equation [27][28][29][30][31]:…”

Section: ■ Computational Methodsmentioning

confidence: 99%

“…Thus, external energy is needed to carry out the adsorption process. Meanwhile, the charge density difference was obtained by subtracting the total charge of the adsorption system from the individual charges of the isolated substrate and the host material [14,31], as follows:…”

Section: ■ Computational Methodsmentioning

confidence: 99%

Adsorption of Toxic Heavy Metal Methylmercury (MeHg) on Germanene in Aqueous Environment: A First-Principles Study

et al. 2021

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“…The open-source program VESTA was used to generate the plot of charge difference distribution [30]. The plot was obtained by subtracting the total charge of the adsorption system from the drug system and fullerene or doped fullerene with the individual charge of an isolated drug and host material [31][32] as Eq. ( 10).…”

Section:      mentioning

confidence: 99%

Drug-Molecule Adsorption onto Silicon-Doped Fullerene: A Density Functional Theory Study

Apriati,

Kristiawan,

Jannah

et al. 2023

Indones. J. Chem.

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Density functional theory calculations were performed to study the interactions between the host material Si-doped fullerene and the drug molecules paracetamol, a pain and fever reducer, and hydroxyurea, a drug for leukemic treatment. All atoms were relaxed so that the atomic force was less than 5.0 × 10−3 eV/Å. Structural and electronic properties, such as adsorption energy, formation energy, and charge transfer, were calculated. Results showed that Si-doped fullerene had more negative adsorption energy and lower formation energy than undoped fullerene, indicating that drug molecules could be chemisorbed in Si-doped fullerene. These results contribute to the future drug delivery application.

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Two‐Dimensional Silicon for (Photo)Catalysis

Wang

Pan

et al. 2020

Solar RRL

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Two‐dimensional materials (2D M) possess unique structural, optical, and electronic properties in comparison with their bulk counterparts. Therefore, they have been demonstrated to be excellent performers for catalysis (especially photocatalysis). Among these 2D catalytic materials, 2D silicon (2D Si) is an emerging subclass, gifted with Si's high abundance, low toxicity, and strong light‐harvesting ability. Endowed with the universal advantages of 2D M including a large surface area, prolific active sites and loading positions for other elements, and ultrathin thickness for the generation of defects and transportation of photogenerated carriers, 2D Si exhibits additionally distinct surface chemistry and metal‐support interactions through geometrical assembly. These features render 2D Si a competitive candidate for (photo)catalysis, drawing burgeoning interest recently.

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A First-principles Investigation of The Adsorption of CO and NO Molecules on Germanene

Cited by 3 publications

References 14 publications

Adsorption of Toxic Heavy Metal Methylmercury (MeHg) on Germanene in Aqueous Environment: A First-Principles Study

Adsorption of Toxic Heavy Metal Methylmercury (MeHg) on Germanene in Aqueous Environment: A First-Principles Study

Drug-Molecule Adsorption onto Silicon-Doped Fullerene: A Density Functional Theory Study

Two‐Dimensional Silicon for (Photo)Catalysis

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