Exploring the Interaction between Lithium Ion and Defective Graphene Surface Using Dispersion Corrected DFT Studies

2013 ◽  
Vol 53 (10) ◽  
pp. 23-32 ◽  
Author(s):  
V. Murugesan ◽  
J. Hu
Keyword(s):  
Lithium Ion ◽  
Dft Studies ◽  
Graphene Surface ◽  
Defective Graphene

Defect-induced strong localization of uranium dicarbide on the graphene surface

2014 ◽  
Vol 16 (41) ◽  
pp. 22784-22790 ◽  
Author(s):  
Jie Han ◽  
Xing Dai ◽  
Yang Gao ◽  
Yan Meng ◽  
Zhigang Wang
Keyword(s):  
Graphene Surface ◽  
Strong Localization ◽  
Defective Graphene

The strong localization of UC2 in V6-defective graphene stabilizes the system extremely and stimulates participation of semi-core orbitals in bonding.

scholarly journals First-Principles studies of silicon underpotential deposition on defective graphene and its relevance for lithium-ion battery materials

2016 ◽  
Vol 208 ◽  
pp. 92-101 ◽  
Author(s):  
M. Laura Urquiza ◽  
Manuel Otero ◽  
Guillermina L. Luque ◽  
Daniel Barraco ◽  
Ezequiel P.M. Leiva
Keyword(s):  
Lithium Ion Battery ◽  
First Principles ◽  
Lithium Ion ◽  
Underpotential Deposition ◽  
Battery Materials ◽  
Defective Graphene

The preparation and graphene surface coating NaTi 2 (PO 4 ) 3 as cathode material for lithium ion batteries

2017 ◽  
Vol 399 ◽  
pp. 624-629 ◽  
Author(s):  
Na Li ◽  
Yanping Wang ◽  
Richuan Rao ◽  
Xiongzi Dong ◽  
Xianwen Zhang ◽  
...  
Keyword(s):  
Cathode Material ◽  
Lithium Ion Batteries ◽  
Surface Coating ◽  
Lithium Ion ◽  
Graphene Surface

Understanding the interfacial interactions between dopamine and different graphenes for biomedical materials

2017 ◽  
Vol 1 (6) ◽  
pp. 1156-1164 ◽  
Author(s):  
Hong-ping Zhang ◽  
Xiao-yan Lin ◽  
Xiong Lu ◽  
Zhenming Wang ◽  
Liming Fang ◽  
...  
Keyword(s):  
Interfacial Interactions ◽  
Biomedical Materials ◽  
Graphene Surface ◽  
Defective Graphene

A dopamine molecule on the Stone–Wales defective graphene surface.

Nitrogen-Doped Defective Graphene Aerogel as Anode for all Graphene-Based Lithium Ion Capacitor

2017 ◽  
Vol 2 (27) ◽  
pp. 8436-8445 ◽  
Author(s):  
Xin Wang ◽  
Zhenkun Wang ◽  
Xin Zhang ◽  
Huifen Peng ◽  
Guoqing Xin ◽  
...  
Keyword(s):  
Lithium Ion ◽  
Graphene Aerogel ◽  
Nitrogen Doped ◽  
Lithium Ion Capacitor ◽  
Defective Graphene

DFT studies of Ni cluster on graphene surface: effect of CO2 activation

RSC Advances ◽  
2016 ◽  
Vol 6 (99) ◽  
pp. 96545-96553 ◽  
Author(s):  
He Xu ◽  
Wei Chu ◽  
Wenjing Sun ◽  
Chengfa Jiang ◽  
Zhongqing Liu
Keyword(s):  
Surface Effect ◽  
Co2 Activation ◽  
Dft Studies ◽  
Graphene Surface

The activation of CO2 can be significantly enhanced by Ni cluster deposited onto monovacancy graphene surface.

scholarly journals An Analytical Model for Adsorption and Diffusion of Atoms/Ions on Graphene Surface

2015 ◽  
Vol 2015 ◽  
pp. 1-10 ◽  
Author(s):  
Yan-Zi Yu ◽  
Jian-Gang Guo ◽  
Yi-Lan Kang
Keyword(s):  
Interaction Energy ◽  
Minimum Energy ◽  
Gold Atom ◽  
Lithium Ion ◽  
Continuous Model ◽  
Atomic Scale ◽  
Monolayer Graphene ◽  
Graphene Surface ◽  
Adsorption Sites ◽  
And Diffusion

Theoretical investigations are made on adsorption and diffusion of atoms/ions on graphene surface based on an analytical continuous model. An atom/ion interacts with every carbon atom of graphene through a pairwise potential which can be approximated by the Lennard-Jones (L-J) potential. Using the Fourier expansion of the interaction potential, the total interaction energy between the adsorption atom/ion and a monolayer graphene is derived. The energy-distance relationships in the normal and lateral directions for varied atoms/ions, including gold atom (Au), platinum atom (Pt), manganese ion (Mn2+), sodium ion (Na1+), and lithium-ion (Li1+), on monolayer graphene surface are analyzed. The equilibrium position and binding energy of the atoms/ions at three particular adsorption sites (hollow, bridge, and top) are calculated, and the adsorption stability is discussed. The results show that H-site is the most stable adsorption site, which is in agreement with the results of other literatures. What is more, the periodic interaction energy and interaction forces of lithium-ion diffusing along specific paths on graphene surface are also obtained and analyzed. The minimum energy barrier for diffusion is calculated. The possible applications of present study include drug delivery system (DDS), atomic scale friction, rechargeable lithium-ion graphene battery, and energy storage in carbon materials.

DFT study on the interaction between atomic aluminum and graphene

2014 ◽  
Vol 13 (07) ◽  
pp. 1450055 ◽  
Author(s):  
Nicolás F. Domancich ◽  
Ricardo M. Ferullo ◽  
Norberto J. Castellani
Keyword(s):  
Density Functional Theory ◽  
Cluster Model ◽  
Density Functional ◽  
The Other ◽  
Theoretical Treatment ◽  
Molecular Orbital Calculations ◽  
Functional Theory ◽  
Graphene Surface ◽  
Defective Graphene ◽  
Radical Attack

In the present work, molecular orbital calculations using cluster models were performed within density functional theory (DFT) in order to study the adsorption of an Al atom on regular and defective graphene. Depending on the theoretical treatment of electronic exchange and correlations effects, different bonding results for the adsorption on the perfect surface are obtained. On the other hand, they are very similar for Al adsorbed on a carbon monovacancy. On regular graphene, the adsorption is exothermic when the Perdew, Burke and Ernzerhof (PBE) functional is used and endothermic with the Becke, 3-parameter, Lee–Yang–Parr (B3LYP) functional. Regarding the defective graphene surface, it was shown that the carbon atoms of concave angles in the vacancy are the most reactive to a radical attack. The adsorption of an Al atom on the vacancy restores the trigonal symmetry lost after the extraction of the C atom from regular graphene. Complementary calculations performed at PBE level on both regular and defective surfaces imposing periodic conditions qualitatively support the results obtained with the cluster model.

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