Interactions and spectroscopic characteristics of propidium dication on soluble graphene oxides

Cheng, Xueli; Li, Feng; Jiao, Guozheng; Han, Yinfeng; Tan, Qinglong; Nie, Kun

doi:10.1016/j.molstruc.2022.133402

Cited by 6 publications

(4 citation statements)

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“…[ 15a ] The coronene frame with 3‐row benzene rings is efficient to simulate the bonding characters of multirow reduced graphene oxides (rGO) and carbon materials with varied adsorbates, so, in this work OPCMs were reduced and simplified as coronene (C) and its derivatives. [ 15a,25 ] The bonding energies (H bd ) between K, hydroxyl, and carboxyl groups can be used as a quantitative description of the K affinity of the 3D Skeleton. The carbon materials are reduced and simplified as coronene (C 24 H 12 ) and its derivatives (C 24 H 11 OH and C 24 H 11 COOH).…”

Section: Resultsmentioning

confidence: 99%

Structure‐Engineered Low‐Cost Carbon Microbelt Hosts for Highly Robust Potassium Metal Anode

Xie

Zhang

et al. 2023

Adv Funct Materials

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Potassium metal as anode is an ideal material for the assembly of high specific energy batteries. However, safety issues caused by unrestricted dendrite growth and “dead K” generation severely limit their application. Here, based on the concept of waste recycling, a structural engineering strategy (chemical exfoliation and enzyme‐assisted synergistic method) is proposed to prepare oxygen‐containing functionalized porous carbon microbelts (OPCMs) as freestanding K metal hosts. The porous structure, uniformly distribution of carbon nanospheres, and the presence of oxygen‐containing functional groups reduce the energy barrier of K nucleation and promote the deposition kinetics. Benefitting from these advantages of OPCMs, the OPCMs‐based K composite anodes (K‐OPCMs) are free of obvious dendrite growth during the plating process. Symmetric cells assembled with K‐OPCMs maintain a stable overpotential of 40 mV after cycling for more than 800 h at 1 mA cm−2. In addition, the K‐OPCMs//organic cathode (PTCDA) full cell exhibits excellent rate capability (96% capacity retention, 100–2000 mA g−1, which is superior to most reported potassium metal batteries) and ultralong lifespan (97.8 mA h g−1, after 1500 cycles at 2000 mA g−1). This study illustrates the effectiveness of structure‐engineered and provides a guiding insight for achieving high‐performance rechargeable batteries.

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Section: Resultsmentioning

confidence: 99%

Structure‐Engineered Low‐Cost Carbon Microbelt Hosts for Highly Robust Potassium Metal Anode

Xie

Zhang

et al. 2023

Adv Funct Materials

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“…However, while being an appropriate choice for the analysis of conductivity and related crucial electronic characteristics, periodic models offer a very limited opportunity for graphene structure modification. In particular, while it is possible to introduce single and double vacancies, doping heteroatoms, and Stone–Wales defects, which can be found within the graphene sheet, periodic models cannot account for atoms (for example, H) and/or functional groups (for example, −OH, O, and −COOH) existing at the edges of real-world finite nanostructures. , In addition, even in the case of all-C structures there are some for which periodic models simply cannot be built, for example, those having pentagonal symmetry. − …”

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confidence: 99%

“…These are among the main reasons why cluster models are widely employed to simulate graphene sheets (another strong argument in their favor is a lower computational cost). Definitely, the choice of the coronene molecule ,− (C 24 H 12 ) seems too minimalist. Supercoronene (or circumcoronene), with a general formula of C 54 H 18 (Figure a), has an additional belt of fused aromatic rings; thus, it better represents the properties of the graphene sheet and therefore is more frequently used as its model. ,− As a typical medium-sized polycyclic aromatic hydrocarbon, which is composed of hexagonal rings only, supercoronene is a very rigid planar molecule.…”

mentioning

confidence: 99%

“…In particular, while it is possible to introduce single and double vacancies, doping heteroatoms, and Stone−Wales defects, which can be found within the graphene sheet, periodic models cannot account for atoms (for example, H) and/or functional groups (for example, −OH, �O, and −COOH) existing at the edges of real-world finite nanostructures. 20,21 In addition, even in the case of all-C structures there are some for which periodic models simply cannot be built, for example, those having pentagonal symmetry. 22−24 These are among the main reasons why cluster models are widely employed to simulate graphene sheets (another strong argument in their favor is a lower computational cost).…”

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confidence: 99%

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Strong Bending Distortion of a Supercoronene Graphene Model upon Adsorption of Lanthanide Atoms

Basiuk

Prezhdo

Basiuk

2023

J. Phys. Chem. Lett.

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Numerous applications of graphene involve quasi-infinite sheets, as well as finite structures with edges, pores, graphene quantum dots, etc. In theoretical studies of adsorption of diverse chemical species, including single atoms, molecules, cations, and anions, graphene usually behaves as a very rigid planar structure. However, we found that when adsorbing lanthanide atoms, finite size structures, represented by the widely used supercoronene model, can undergo considerable distortion, and the degree of distortion depends on the number of unpaired electrons, reaching a maximum for Gd (eight unpaired electrons). Lanthanides closely approach the supercoronene surface and increase the interaction energy. Extrapolating to real-world systems, one can expect the existence and magnitude of lanthanide-induced distortion to depend on the size of graphene structures. Quasi-infinite or very large graphene sheets are too rigid to undergo such bending, but it becomes tangible for graphene quantum dots and for atom adsorption closer to graphene edges.

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Carbazole-based mitochondria-targeted fluorescent probes for in vivo viscosity and cyanide detection in cells and zebrafish

Han,

Pan,

et al. 2024

Bioorganic Chemistry

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Interactions and spectroscopic characteristics of propidium dication on soluble graphene oxides

Cited by 6 publications

References 60 publications

Structure‐Engineered Low‐Cost Carbon Microbelt Hosts for Highly Robust Potassium Metal Anode

Structure‐Engineered Low‐Cost Carbon Microbelt Hosts for Highly Robust Potassium Metal Anode

Strong Bending Distortion of a Supercoronene Graphene Model upon Adsorption of Lanthanide Atoms

Carbazole-based mitochondria-targeted fluorescent probes for in vivo viscosity and cyanide detection in cells and zebrafish

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