Adsorption, intercalation and diffusion of Na on defective bilayer graphene: a computational study

Yang, Shaobin; Li, Sinan; Tang, Shuwei; Shen, Ding; Wei, Dong Bin; Sun, Wen

doi:10.1016/j.susc.2017.01.004

Cited by 19 publications

(12 citation statements)

References 49 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In this work, only the AB stacking doped BLG were considered because of higher thermodynamic stability than AA stacking. 4,5,28 Previous studies have shown that N pyri -doped monolayer graphene is more useful to adsorb alkalis than graphitic and pyrrolic N-doped ones. 19,20 The structures of N pyridoped BLG with two kinds of possible doping sites at H and T are shown in Fig.…”

Section: Structures Of B/n/si/p-doped Blgmentioning

confidence: 99%

“…2a and 3a, the most favorable adsorption and intercalation sites are at the hollow sites containing the B atom (C 5 B), in accordance with previous reports. 4,12,31 B as a p-type dopant generates an electron-deficient BLG system. According to the electron density differences (Figs.…”

Section: Energetic Stability Of Na In B/n/si/p-doped Blgmentioning

confidence: 99%

“…However, at the vicinity of defects in disordered carbon, the larger energy barriers for desodiation processes on surfaces and in interlayers are unfavorable for the cycling performance of SIBs as reported in our previous works. 4,5 Graphene has been widely used as an electrode material to attain excellent battery performance due to its large surface area and high electrical conductivity.…”

Section: Introductionmentioning

confidence: 99%

“…Moreover, the XY dopants increase the reactivity of both the doped and undoped layers in the bilayer graphene. 21 In our previous work, 4,5 the different attractions and migration properties have been investigated for Na adsorption on the surface and Na intercalation in the interlayer of bilayer graphene (BLG) with different defects (MV, DV and SW) by first-principles calculations. However, the underlying mechanisms of Na adsorption and intercalation in BLG doped with different heteroatoms are still unclear.…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Sodium Adsorption and Intercalation in Bilayer Graphene Doped with B, N, Si and P: A First-Principles Study

Zhao

Wei

2020

Journal of Elec Materi

Self Cite

View full text Add to dashboard Cite

Heteroatom-doped graphene is a potential anode material in sodium-ion batteries (SIBs). However, understanding the mechanisms of Na adsorption on the surface and intercalation in the interlayer remains a critical challenge to develop a suitable heteroatom-doped graphene anode. In this work, the structural and electronic influences in B-, N-, Si-and P-doped bilayer graphene (BLG) have been investigated by first-principles calculations. Pyridinic N, graphitic B and Si-doped BLG have preferential adsorption for Na with stronger surface binding than intercalation. The undoped carbon layer of Bdoped BLG can be converted into n-type doping state by inserting Na, and the doped layer remains p-type mainly caused by the different electrons transfer to carbon layers from Na. Additionally, the electronic conductivity and Na diffusions on surfaces and in interlayers during sodiation are improved by doping heteroatoms. However, pyridinic N, graphitic Si and P doping promote the Na storage on surfaces and in interlayers of BLG due to the structural influence of carbon vacancy, which leads to high activation barriers during desodiation. The graphitic N-doped BLG is unsuitable and reduces the numbers of storage sites for Na in/on it. Therefore, B-doped and pyridinic N-doped BLG are promising anodes for SIBs because of stronger attraction and better kinetics of the electronic and cationic transport.

show abstract

Section: Structures Of B/n/si/p-doped Blgmentioning

confidence: 99%

Section: Energetic Stability Of Na In B/n/si/p-doped Blgmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Sodium Adsorption and Intercalation in Bilayer Graphene Doped with B, N, Si and P: A First-Principles Study

Zhao

Wei

2020

Journal of Elec Materi

Self Cite

View full text Add to dashboard Cite

show abstract

“…A lot of elements can intercalate into graphite producing compounds, including H, O, halogens, alkali metals, [31][32][33][34] alkaline-earth metals, 35 several lanthanides such as Gd, Eu, Yb, and transition metal atoms (TMAs) such as Pt, Pd, Ru, etc. [36][37][38] These intercalation can be realized in bilayer or multi-layer graphene because of the same sp 2 hybridization and van der Waals interactions as in graphite, 15,[39][40][41] furthermore, graphene can exhibit more special properties and applications.…”

mentioning

confidence: 99%

Stability and local magnetic moment of bilayer graphene by intercalation: first principles study

2018

View full text Add to dashboard Cite

The migration and magnetic properties of the bilayer graphene with intercalation compounds (BGICs) with magnetic elements are theoretically investigated based on first principles study. Firstly, we find that BGICs with transition metals (Sc-Zn) generate distinct magnetic properties. The intercalation with most of the transition metal atoms (TMAs) gives rise to large magnetic moments from 1.0 to 4.0 m B , which is valuable for the spintronics. Moreover, graphene can protect the intrinsic properties of the intercalated TMAs, which can be important for applications in catalysis. These phenomena can be explained by theory of spd hybridization definitely. Secondly, weak coupling between TMAs and the surroundings indicates the possibility of implementing quantum information processing and generating controlled entanglements.For the possibility of using these materials in ultrafast electronic transistors, spintronics, catalysis, spin qubit and important applications for the extensions of graphene, we believe that BGICs can provide a significant path to synthesize novel materials.

show abstract

Computational Studies on Na‐Ion Electrode Materials

Olsson

Cai

2022

Sodium‐Ion Batteries

View full text Add to dashboard Cite

Adsorption, intercalation and diffusion of Na on defective bilayer graphene: a computational study

Cited by 19 publications

References 49 publications

Sodium Adsorption and Intercalation in Bilayer Graphene Doped with B, N, Si and P: A First-Principles Study

Sodium Adsorption and Intercalation in Bilayer Graphene Doped with B, N, Si and P: A First-Principles Study

Stability and local magnetic moment of bilayer graphene by intercalation: first principles study

Computational Studies on Na‐Ion Electrode Materials

Contact Info

Product

Resources

About