Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials

Lozano, Ariel; Escribano, Bruno; Akhmatskaya, Elena; Carrasco, Javier

doi:10.1039/c7cp00284j

Cited by 47 publications

(43 citation statements)

References 74 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The importance of FeO 6 distortion and softening is further supported by comparing the flat structure with the corresponding rippled one, where the distortions of FeO 6 octahedrons are strongly enhanced with rippling (Figure S4e,f, Supporting Information). Note that several Van der Waals correction methods suggested for the calculation of Na deficit structures were also applied in all our calculations with qualitatively similar results (Figure S4, Supporting Information). Interestingly, we find that these Fe x TM 1− x O 2 structures can actually be DFT relaxed to all sorts of variants with different local bending geometries, as illustrated in Figure S5 (Supporting Information), with very small energy variance that is much smaller than the energy difference from the flat structure (Figure S5d, Supporting Information).…”

Section: Resultssupporting

confidence: 66%

Reversible Flat to Rippling Phase Transition in Fe Containing Layered Battery Electrode Materials

Chen

Hwang

Chisnell

et al. 2018

Adv Funct Materials

View full text Add to dashboard Cite

Layered sodium transition metal oxides of NaTMO 2 (TM = 3d transition metal) show unique capability to mix different compositions of Fe to the TM layer, a phenomenon that does not exist in LiTMO 2 . Here, a novel spontaneous TM layer rippling in the sodium ion battery cathode materials is reported, revealed by in situ X-ray diffraction, Cs-corrected scanning transmission electron microscopy, and density functional theory simulation, where the softening and distortion of FeO 6 octahedra collectively drives the flat TM planes into rippled ones with inhomogeneous interlayer distance at high voltage. In such a rippling phase, charge and discharge of Na ions take different evolution pathways, resulting in an unusual hysteresis voltage loop. Importantly, upon discharge beyond a certain Na composition, the rippling TM layer will go back to flat, giving the reversibility of such structural evolution in the following cycles.

show abstract

Section: Resultssupporting

confidence: 66%

Reversible Flat to Rippling Phase Transition in Fe Containing Layered Battery Electrode Materials

Chen

Hwang

Chisnell

et al. 2018

Adv Funct Materials

View full text Add to dashboard Cite

show abstract

“…g ., refs 50 and 51). Therefore, we used the vdW-inclusive DFT-D3 method with a Becke-Johnson damping function (DFT-D3BJ) 52 , which has shown good accuracy to describe vdW layered electroactive materials as compared with other vdW-inclusive approaches 53 , to test the effect of vdW forces on our computed activation energies. We found that the impact of vdW forces is negligible in Si 24 , with energy differences less than 2 meV between PBE and D3BJ.…”

Section: Methods and Computational Detailsmentioning

confidence: 99%

First-Principles Study of Sodium Intercalation in Crystalline Na x Si24 (0 ≤ x ≤ 4) as Anode Material for Na-ion Batteries

Arrieta

Katcho

Arcelus

et al. 2017

Sci Rep

Self Cite

View full text Add to dashboard Cite

The search for Si-based anodes capable of undergoing low volume changes during electrochemical operation in rechargeable batteries is ample and active. Here we focus on crystalline Si24, a recently discovered open-cage allotrope of silicon, to thoroughly investigate its electrochemical performance using density functional theory calculations. In particular, we examine the phase stability of NaxSi24 along the whole composition range (0 ≤ x ≤ 4), volume and voltage changes during the (de)sodiation process, and sodium ion mobility. We show that NaxSi24 forms a solid solution with minimal volume changes. Yet sodium diffusion is predicted to be insufficiently fast for facile kinetics of Na-ion intake. Considering these advantages and limitations, we discuss the potential usefulness of Si24 as anode material for Na-ion batteries.

show abstract

“…Carbon-based materials are at present the most commonly used negative electrode in LIBs. There are many studies on the structure of carbon atoms layer [1][2][3], and lithium adsorption in carbon-based materials [4][5][6][7][8].…”

Section: ⅰ Introductionmentioning

confidence: 99%

Adsorption and ultrafast diffusion of lithium in bilayer graphene:Ab initioand kinetic Monte Carlo simulation study

Zhong

et al. 2019

Phys. Rev. B

View full text Add to dashboard Cite

In this work, we adopt first-principle calculations based on density functional theory and Kinetic Monte Carlo simulations to investigate the adsorption and diffusion of lithium in bilayer graphene (BLG) as anodes in lithium-ion batteries. Based on energy barriers directly obtained from firstprinciple calculations for single-Li and two-Li intercalated BLG, a new equation was deduced for predicting energy barriers considering Lis interactions for multi-Li intercalated BLG. Our calculated results indicate that Li energetically prefers to intercalate within rather than adsorb outside the bilayer graphene. Additionally, lithium exists in cationic state in the bilayer graphene.More excitingly, ultrafast Li diffusion coefficient (~10 −5 cm 2 s −1 ) within AB-stacked BLG near room temperature was obtained, which reproduces the ultrafast Li diffusion coefficient measured in recent experiment. However, ultrafast Li diffusion was not found within AA-stacked BLG near room temperature. The analyses of potential distribution indicate that the stacking structure of BLG greatly affects its height of potential well within BLG, which directly leads to the large difference in Li diffusion. Furthermore, it is found that both the interaction among Li ions and the stacking structure cause Li diffusion within AB-stacked BLG to exhibit directional preference. Finally, the temperature dependence of Li diffusion is described by the Arrhenius law. These findings suggest that the stacking structure of BLG has an important influence on Li diffusion within BLG, and changing the stacking structure of BLG is one possible way to greatly improve Li diffusion rate within BLG. At last, it is suggested that AB-stacked BLG can be an excellent candidate for anode material in Lithium-ion batteries. Ⅰ. INTRODUCTIONThe performance of Lithium-ion batteries (LIBs) relies predominantly on the material properties of the electrodes. Advanced electrodes not only require high storage capacity but also require ultrafast charge/discharge rates, which are characterized by Lithium-ion diffusion coefficient. Carbon-based materials are at present the most commonly used negative electrode in LIBs. There are many studies on the structure of carbon atoms layer [1][2][3], and lithium adsorption in carbon-based materials [4][5][6][7][8].Experimental results have demonstrated that graphene nanosheets have a good cyclic performance, and possess capacity up to 460 mA h g -1 after 100 cycles [9]. Due to its high lithium storage capacity, high conductivity, and good mechanical flexibility, graphene has been regarded as a suitable candidate for electrode in LIBs [10,11]. However, the reported experimental Li diffusion coefficients span a very wide range, for example, from 10 −16 cm 2 s −1 to 10 −6 cm 2 s −1 for a variety of compositegraphite electrode architectures [12][13][14][15][16][17][18][19][20]. What affects Li diffusion? How to accelerate Li diffusion?These issues are not currently addressed. Therefore, in order to optimize the performance of negative electrode for LI...

show abstract

Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials

Cited by 47 publications

References 74 publications

Reversible Flat to Rippling Phase Transition in Fe Containing Layered Battery Electrode Materials

Reversible Flat to Rippling Phase Transition in Fe Containing Layered Battery Electrode Materials

First-Principles Study of Sodium Intercalation in Crystalline Na x Si24 (0 ≤ x ≤ 4) as Anode Material for Na-ion Batteries

Adsorption and ultrafast diffusion of lithium in bilayer graphene:Ab initioand kinetic Monte Carlo simulation study

Contact Info

Product

Resources

About