Centimeter-Scale and Highly Crystalline Two-Dimensional Alcohol: Evidence for Graphenol (C<sub>6</sub>OH)

Lim, Hyunseob; Park, Younghee; Lee, Minhui; Ahn, Jong‐Guk; Li, Bao Wen; Luo, Da; Jung, Jaehoon; Ruoff, Rodney S.; Kim, Yousoo

doi:10.1021/acs.nanolett.0c00103

Cited by 5 publications

(4 citation statements)

References 36 publications

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“…The above-room temperature ferromagnetism of H-functionalized graphene is found in the experiments . Centimeter-scale and highly crystalline two-dimensional alcohol has been fabricated in the experiments …”

Section: Resultsmentioning

confidence: 94%

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Electronic and Magnetic Diversity of Graphone/Graphene Superlattices

et al. 2021

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The versatility and complexity of graphone/graphene superlattices are investigated. The graphone/graphene bilayer acts as the strong ferromagnetic semiconductor with Curie temperature higher than room temperature. For the graphone/graphene/graphone trilayer and graphone/bilayer graphene/graphone tetralayer, the antiferromagnetic coupling between the top and bottom layers is found. The inner graphene layer transforms into an antiferromagnetic semiconductor state without any structure distortion due to the strong magnetic proximity effects and interlayer coupling. The strong magnetic proximity effects are comparable to effective 104 T magnetic fields. As the thickness of the graphene layers is increased, the magnetic exchange coupling between top and bottom graphone layers is weakened. The twisting and Moiré pattern effects will enhance and weaken the antiferromagnetic coupling between the vertical graphone layers, respectively. Both twisting and Moiré pattern effects will turn the H-functionalized graphene layers into metallic magnets. In addition, the magnetic exchange coupling between graphone/graphene superlattices and 3d/5d transition-metal atoms is ferrimagnetic but only graphone/graphene/Fe exhibits the strong ferromagnetic exchange coupling.

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Section: Resultsmentioning

confidence: 94%

“…46 Centimeter-scale and highly crystalline two-dimensional alcohol has been fabricated in the experiments. 50 The structures of hydrogen-functionalized bilayer graphene are shown in Figure 1a,b. The top-layer graphene has transformed into graphone.…”

Section: Resultsmentioning

confidence: 99%

Electronic and Magnetic Diversity of Graphone/Graphene Superlattices

et al. 2021

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“…It is important to address the feasibility of synthesizing graphanol, since it is not useful to predict properties of materials that cannot be synthesized in practice. Several forms of hydroxylated graphene have been synthesized over the past several years. − The ideal form of graphanol is fully functionalized graphane, with every H atom replaced by an OH group, whereas the materials produced experimentally have varying degrees of hydroxylation. We note that Pumera and co-workers have synthesized a material with a composition of (C 1 O 0.78 H 0.75 ) n , which is close to the ideal fully functionalized graphanol composition.…”

Section: Introductionmentioning

confidence: 99%

In Silico Demonstration of Fast Anhydrous Proton Conduction on Graphanol

Achar

Bernasconi

DeMaio

et al. 2023

ACS Appl. Mater. Interfaces

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Development of new materials capable of conducting protons in the absence of water is crucial for improving the performance, reducing the cost, and extending the operating conditions for proton exchange membrane fuel cells. We present detailed atomistic simulations showing that graphanol (hydroxylated graphane) will conduct protons anhydrously with very low diffusion barriers. We developed a deep learning potential (DP) for graphanol that has near-density functional theory accuracy but requires a very small fraction of the computational cost. We used our DP to calculate proton selfdiffusion coefficients as a function of temperature, to estimate the overall barrier to proton diffusion, and to characterize the impact of thermal fluctuations as a function of system size. We propose and test a detailed mechanism for proton conduction on the surface of graphanol. We show that protons can rapidly hop along Grotthuss chains containing several hydroxyl groups aligned such that hydrogen bonds allow for conduction of protons forward and backward along the chain without hydroxyl group rotation. Long-range proton transport only takes place as new Grotthuss chains are formed by rotation of one or more hydroxyl groups in the chain. Thus, the overall diffusion barrier consists of a convolution of the intrinsic proton hopping barrier and the intrinsic hydroxyl rotation barrier. Our results provide a set of design rules for developing new anhydrous proton conducting membranes with even lower diffusion barriers.

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“…The functionalized graphene formed (fGr) via hydrogenation 4,9,10,11 hydroxylation 12,13 , or uorination 5,14 in a spatially controlled manner, of which the hybridization character changes from sp 2 to sp 3 , can also exhibit the vHS by forming a lateral hybrid heterostructure, the 1D GNR con ned by insulating fGr (fGr-GNR-fGr) (Scheme 1c). Their 1D electrical framework can be described as an insulator-metal-insulator, in which the vacuum or fGr functions as a spatially insulating region.…”

Section: Introductionmentioning

confidence: 99%

Van Hove Singularity in Graphene Nanowrinkle Grown on Ni(111) Generated by Pseudo One-Dimensional Electron Confinement

Ahn

Kim

Lee

et al. 2022

Preprint

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A graphene nanowrinkle (GNW) formed on a Ni substrate, with a width below 5 nm, exhibits a unique feature (van Hove singularities (vHS)) in its electronic structure, owing to the one-dimensional (1D) electron confinement in GNWs. Considering that the 1D electron confinement effect normally appears when the electron motion is isolated in a 1D structure with the insulator-surrounding environment, the experimental observation of vHS in the electronic structure of GNW wedged between metallic graphene sheets has been regarded as extraordinary. Density functional theory calculations were systematically performed and revealed the origin of the 1D quantum confinement in GNW on the Ni substrate, which originated from the crucial role of chemisorption-like interaction between the graphene sheet and Ni surface in spatially separating the π-conjugated state of GNW from that of the graphene sheet. A series of standing waves corresponding to “the 1D particle-in-a-box model” was confirmed by computationally obtained charge densities of GNW. These results demonstrated that the graphene–GNW–graphene on the Ni substrate served a sufficient potential to lead to 1D-electron confinement. Our investigations provide a deeper understanding of the electronic structure in pseudo-1D materials and suggest a novel approach for modulating the electronic structure without chemical modification or complicated etching to break the C–C bond to produce graphene-based 1D nanomaterials, e.g., graphene nanoribbon.

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Centimeter-Scale and Highly Crystalline Two-Dimensional Alcohol: Evidence for Graphenol (C₆OH)

Cited by 5 publications

References 36 publications

Electronic and Magnetic Diversity of Graphone/Graphene Superlattices

Electronic and Magnetic Diversity of Graphone/Graphene Superlattices

In Silico Demonstration of Fast Anhydrous Proton Conduction on Graphanol

Van Hove Singularity in Graphene Nanowrinkle Grown on Ni(111) Generated by Pseudo One-Dimensional Electron Confinement

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Centimeter-Scale and Highly Crystalline Two-Dimensional Alcohol: Evidence for Graphenol (C6OH)

Cited by 5 publications

References 36 publications

Electronic and Magnetic Diversity of Graphone/Graphene Superlattices

Electronic and Magnetic Diversity of Graphone/Graphene Superlattices

In Silico Demonstration of Fast Anhydrous Proton Conduction on Graphanol

Van Hove Singularity in Graphene Nanowrinkle Grown on Ni(111) Generated by Pseudo One-Dimensional Electron Confinement

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Product

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Centimeter-Scale and Highly Crystalline Two-Dimensional Alcohol: Evidence for Graphenol (C₆OH)