Enhanced Li capacity in functionalized graphene: A first principle study with van der Waals correction

Abstract

We have investigated the adsorption of Li on graphene oxide using density functional theory. We show a novel and simple approach to achieve a positive lithiation potential on epoxy and hydroxyl functionalized graphene, compared to the negative lithiation potential that has been found on prestine graphene. We included the van der Waals correction into the calculation so as to get a better picture of weak interactions. A positive lithiation potential suggests a favorable adsorption of Li on graphene oxide sheets that can lead to an increase in the specific capacity, which in turn can be used as an anode material in Li-batteries. We find a high specific capacity of $860 mAhg À1 by functionalizing the graphene sheet. This capacity is higher than the previously reported capacities that were achieved on graphene with high concentration of Stone-Wales (75%) and divacancy (16%) defects. Creating such high density of defects can make the entire system energetically unstable, whereas graphene oxide is a naturally occurring substance. V C 2015 AIP Publishing LLC.

Electronic and structural properties of Lin@Be2B8 (n = 1–14) and Lin@Be2B36 (n = 1–21) nanoflakes shed light on possible anode materials for Li‐based batteries

“…Calculated high values of 1860 mAh g −1 and 1017 mAh g −1 , respectively, have been obtained. On one hand, these values are larger than those of the Li doped graphite material and Li doped graphene oxide sheets reported to be ∼375 mAh g −1 and ∼860 mAh g −1 , respectively. On the other hand, they are comparable to the specific capacity reported for composite materials based on carbon and silicon, which is ∼1000 mAh g −1 .…”

“…Reported results show that composite anode based on carbon and silicon can enhance the specific capacity of the Li battery up to ∼1000 mAh g −1 . In addition, the recent study of Chouhan and Raghani using graphene oxide sheets as anode material in a Li battery shows a favorable adsorption of Li and specific capacity of ∼860 mAh g −1 . In addition to carbon, alloy‐based materials can also be suitable replacements for graphite .…”

“…However, the low specific capacity (375 mAh g −1 ) and, again, safety issues concerning Li deposition on the graphite anode stimulated developing alternative materials. Thus, other carbon‐based materials have investigated as suitable replacements for graphite . In particular, the large intercalation capacity of graphene porous networks with Stone–Wales (SW) and divacancy (DV) defects suggest this material as an alternative to graphite and several studies have been carried out .…”

Properties and Structural Arrangements of the Electrode Material CuDEPP during Energy Storage

“…For all other cases, one atom or molecule was used in a sufficiently large simulation box. Cell voltages were calculated applying the scheme suggested by Cococcioni et al [23][24][25][26] The average voltage 〈V〉 is calculated as…”

Molecular dynamics study of lithium intercalation into –OH functionalized carbon nanotube bundle

“…The intercalation and diffusion of Li ions in CNTs was first studied by Fang’s group 28 and effects of functional group on Li ion crossing CNTs as well as the enhanced intercalation of Li into CNTs by amine functionalization were also investigated 29 , 30 . Other influences such as electrolytes and van der Waals (vdW) interaction on the process were studied 31 – 33 .…”