Li adsorption on edge-oxidized graphene nanoribbons predicted by DFT calculations

Uthaisar, Chananate; Hicks, David J.; Barone, Verónica

doi:10.1016/j.susc.2013.10.001

Cited by 27 publications

(40 citation statements)

References 45 publications

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“…Moreover, the peaks corresponding to the interaction of Li ions with hole defects shift to a lower potential of 0.9 V that could be assigned to a change of arrangement of the hole boundaries as demonstrated the Raman and XPS data. An increase of the fraction of ketonic groups at the edges of the holes may hinder the cross‐plane diffusion of Li ions …”

Section: Resultsmentioning

confidence: 99%

“…The spectra were fitted by three components located at %533.4 eV (O1), %531.9 eV (O2), and %530.1 eV (O3) ( Figure 4) and assigned to oxygen atoms bonded with carbon atoms by single bond, by double bond, [17] and to carbonyl groups at the hole edges. [18] Since the last step in the preparation procedure of the initial HG was annealing in an (1), HG pressured at 100 bar and room temperature (2), HG annealed at 600 C (3), and HG treated at 100 bar and 600 C (4), 100 bar and 800 C (5), 500 bar and 800 C (6). c-e) SEM images of initial HG (c and d) and that treated at 100 bar and 600 C (e).…”

Section: Structural Aspectsmentioning

confidence: 99%

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Effect of Hot Pressing on the Electrochemical Performance of Multilayer Holey Graphene Materials in Li‐ion Batteries

Stolyarova

Окотруб

Shubin

et al. 2018

Physica Status Solidi (b)

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Annealing and pressing are useful for improvement of the structural ordering of graphitic materials. Depending on the processing conditions, this may cause a gain or deteriorate the performances of graphitic anodes in batteries. In the present work, we study the effect of hot pressing on the interaction of multilayer holey graphene (HG) material with lithium ions. The initial HG sample with the holes of about 0.6–2 nm was pressured at 100 bar and room temperature, 600 °C, and 800 °C or at 500 bar and 800 °C. The analysis of the samples using X‐ray diffraction detected an increase in the thickness of graphene stacks after pressing. Electrochemical tests revealed the best performance for the HG sample produced at 100 bar and 600 °C. A rise of the temperature and pressure reduces the contribution from cross‐plane diffusion of lithium ions in the HG capacity.

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Section: Resultsmentioning

confidence: 99%

Section: Structural Aspectsmentioning

confidence: 99%

Effect of Hot Pressing on the Electrochemical Performance of Multilayer Holey Graphene Materials in Li‐ion Batteries

Stolyarova

Окотруб

Shubin

et al. 2018

Physica Status Solidi (b)

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“…[36][37][38] [18,42] Figure 5c is the S2p XPS spectrum of S-C particles. [41][42][43] Besides the S and N contents are nearly same, and the overwhelming types are nitro and sulfo groups therefore the difference of the property are also mainly derived from them. [39,40] In addition, according to XPS results (Table S3), we notice that the O contents are almost same in N-C and N-S samples, indicating the influence of oxygen-bearing groups in the two samples generated during hot acid treatment can be counteracted.…”

Section: Electrochemical Measurementsmentioning

confidence: 99%

Experimental and theoretical investigations of nitro-group doped porous carbon as a high performance lithium-ion battery anode

et al. 2015

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Doping is an effective solution to improve the capacity of carbon based anode material such as introducing nitrogen, boron, sulfur, phosphorus heteroatom into the graphite lattice. However, most of the previous doping methods are confined in the crystal lattice, edge doping is rarely studied. Here, using first-principle quantum chemical calculations, we studied lithium adsorption ability of various functional groups(NH2, NO2, SO3H, Cl, Br, I, OH, P) which were doped at the edge of graphene sheet. Among all the groups, nitro-group shows the best lithium adsorption property. On the basis of theoretical predictions, we successfully synthesized nitro group edge modified porous carbon through the pyrolysis of Cubased metal organic frameworks (MOFs) at 600℃ under nitrogen atmosphere and post acid treatment. As an anode material for lithium ion batteries, it retains a capacity of 588 mA/g after 1500 cycles at a high current density of 1 A/g. The lithium anodic performance of nitro-group doped carbon is superior to other edge doped carbon based materials reported in literatures such as halogen, sulfur and phosphorus. The excellent cycling performance at high current densities is ascribed to the improved lithium adsorption ability of the nitro-group doped at the edge of carbon. Figure 3. Images of N-C octahedral particles by electron microscopy. (a) FESEM and (b) TEM images of the N-C material. (c) HRTEM image of the MOF-derived mesoporous N-C polyhedrons. (d) Selected-area electron diffraction pattern of the N-C octahedron. (e-h) Scanning TEM image of the N-C octahedron and energy dispersive X-ray spectrometry elemental maps of C and N, O, repectively.

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“…[13][14][15] The adsorption at an edge can also alter their properties greatly. Small gas molecules such as H 2 O, H 2 , O 2 , CO, NO 2 , and NO, will inuence the electronic structure and other properties of graphene, [16][17][18][19][20][21][22][23][24][25][26] the adsorption of some metal atoms such as lithium 27 potassium 28 have been calculated. However, there is no convenient and efficient experimental method to study the adsorption on graphene edge.…”

Section: Introductionmentioning

confidence: 99%

Study of water adsorption on graphene edges

et al. 2018

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Li adsorption on edge-oxidized graphene nanoribbons predicted by DFT calculations

Cited by 27 publications

References 45 publications

Effect of Hot Pressing on the Electrochemical Performance of Multilayer Holey Graphene Materials in Li‐ion Batteries

Effect of Hot Pressing on the Electrochemical Performance of Multilayer Holey Graphene Materials in Li‐ion Batteries

Experimental and theoretical investigations of nitro-group doped porous carbon as a high performance lithium-ion battery anode

Study of water adsorption on graphene edges

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