Investigation of heavy metal atoms adsorption onto graphene and graphdiyne surface: A density functional theory study

Mashhadzadeh, Amin Hamed; Vahedi, Ali; Ardjmand, Mehdi; Ahangari, Morteza Ghorbanzadeh

doi:10.1016/j.spmi.2016.10.079

Cited by 83 publications

(41 citation statements)

References 35 publications

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“…The distances shown in Table 2 for the pristine systems are similar to those found in previous quantum mechanical [ 65 , 66 ] and MD [ 71 , 72 ] simulations of the interaction between graphene and Cu and Ag. DFT results give distances of 2.3–3.9 and 2.8 Å for Cu and Ag, respectively.…”

Section: Resultssupporting

confidence: 81%

“…What is clear is that metal d-orbitals are involved in charge transfer processes between the clusters and the graphene surface, although this charge transfer is weak in some cases, and the bonding can be mainly attributed to van der Waals forces. Cu and Ag are examples of that, as it has been demonstrated by numerous calculations [ 65 , 66 ]. On the other hand, experimental results are diverse and show that the structure of the material after the interaction depends on many factors, including the initial graphene form and the methods used for its synthesis [ 67 ].…”

Section: Resultsmentioning

confidence: 87%

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Interaction between Graphene-Based Materials and Small Ag, Cu, and CuO Clusters: A Molecular Dynamics Study

Lado-Touriño

Páez-Pavón

2021

Nanomaterials

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The excessive use of antibiotics has contributed to the rise in antibiotic-resistant bacteria, and thus, new antibacterial compounds must be developed. Composite materials based on graphene and its derivatives doped with metallic and metallic oxide nanoparticles, particularly Ag, Cu, and Cu oxides, hold great promise. These materials are often modified with polyethylene glycol (PEG) to improve their pharmacokinetic behavior and their solubility in biological media. In this work, we performed molecular dynamics (MD) simulations to study the interaction between small Ag, Cu, and CuO clusters and several graphene-based materials. These materials include pristine graphene (PG) and pristine graphene nanoplatelets (PGN) as well as PEGylated graphene oxide (GO_PEG) and PEGylated graphene oxide nanoplatelets (GO-PEG_N). We calculated the adsorption energies, mean equilibrium distances between the nanoparticles and graphene surfaces, and mean square displacement (MSD) of the nanoclusters. The results show that PEGylation favors the adsorption of the clusters on the graphene surfaces, causing an increase in adsorption energies and a decrease in both distances and MSD values. The strengthening of the interaction could be crucial to obtain effective antibacterial compounds.

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Section: Resultssupporting

confidence: 81%

Section: Resultsmentioning

confidence: 87%

Interaction between Graphene-Based Materials and Small Ag, Cu, and CuO Clusters: A Molecular Dynamics Study

Lado-Touriño

Páez-Pavón

2021

Nanomaterials

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“…The three key points for preparing highly efficient, stable and durable metal-atom catalysts are as follows: (a) High physical and chemical stability and high surface area to stably and effectively anchor as many metal atoms as possible; (b) The effective distribution of metal atoms on the surface of the support to exert its maximum catalytic activity; (c) The strong interaction between the metal-atom and the support to ensure the overall performance of the catalyst. Due to its advantages of high conjugated structure, large specific surface area and high adsorption energy for metal atoms, GDY is considered to be the excellent support for efficiently and stably anchoring metal atoms [57][58][59][60]. The formation of strong covalent bonds between metal atoms and carbon atoms in the GDY structure is a guarantee of their excellent electrocatalytic performance.…”

Section: Synthesis Of Metal-atom-anchored Gdy Catalystsmentioning

confidence: 99%

Atomic-Level Functionalized Graphdiyne for Electrocatalysis Applications

et al. 2020

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Graphdiyne (GDY) is a two-dimensional (2D) electron-rich full-carbon planar material composed of sp2- and sp-hybridized carbon atoms, which features highly conjugated structures, uniformly distributed pores, tunable electronic characteristics and high specific surface areas. The synthesis strategy of GDY by facile coupling reactions under mild conditions provides more convenience for the functional modification of GDY and offers opportunities for realizing the special preparation of GDY according to the desired structure and unique properties. These structural characteristics and excellent physical and chemical properties of GDY have attracted increasing attention in the field of electrocatalysis. Herein, the research progress in the synthesis of atomic-level functionalized GDYs and their electrocatalytic applications are summarized. Special attention was paid to the research progress of metal-atom-anchored and nonmetallic-atom-doped GDYs for applications in the oxygen reduction reaction (ORR), the oxygen evolution reaction (OER) and the hydrogen evolution reaction (HER) catalytic processes. In addition, several potential development prospects and challenges of these 2D highly conjugated electron-rich full-carbon materials in the field of electrocatalysis are presented.

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“…Such position of nickel atoms was used earlier in [12–14] to simulate the nickel‐coated carbon nanotubes. In addition, recent theoretical studies in the frame of density functional theory confirm that such location of nickel atoms on the graphene surface is the most energetically favourable one [28].…”

Section: Computational Detailsmentioning

confidence: 99%

Molecular dynamics simulation of nickel‐coated graphene bending

Katin¹,

Prudkovskiy

Maslov³

2018

Micro & Nano Letters

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The work presents a force field molecular dynamics study of nickel-coated graphene sheet bending at temperatures 300 and 1300 K. Nickel film is represented by nickel atoms located above the centres of carbon hexagons. Parameters for carbon-nickel interaction are fitted with regard to the accurate density functional calculations. Unstrained or flat configuration of the nickel-graphene system is found to be energetically unfavourable for the considered temperatures. Two types of curvatures are taken into account. Positive curvature is characterised by the nickel atoms located closer to the bending axis than the carbon ones, and negative curvature corresponds to the reverse atomic positions. It is found that the equilibrium radius for the curved nickel-graphene complex with the negative curvature is less than the corresponding value for the positive one. However, in both cases the equilibrium curvature radius of nickel-coated graphene is of the order of several nanometres. It is shown that both temperature and bending directions (zigzag and armchair) weakly affect the bending energy and do not change the equilibrium radius. Bending behaviour of the system is defined by the carbon-nickel interaction rather than the individual properties of isolated graphene and nickel films.

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Investigation of heavy metal atoms adsorption onto graphene and graphdiyne surface: A density functional theory study

Cited by 83 publications

References 35 publications

Interaction between Graphene-Based Materials and Small Ag, Cu, and CuO Clusters: A Molecular Dynamics Study

Interaction between Graphene-Based Materials and Small Ag, Cu, and CuO Clusters: A Molecular Dynamics Study

Atomic-Level Functionalized Graphdiyne for Electrocatalysis Applications

Molecular dynamics simulation of nickel‐coated graphene bending

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