Abstract:Energetics of the anode system LiC 6 compared to metallic lithium are calculated within the framework of local-density functional theory (LDA-DFT) techniques. Our results suggest that the energy of anode intercalation results in a small change to the cell voltage. D
“…The Li absorption energies were calculated for two possible sites, i.e., inner and outer sites. Test calculations were conducted for the Li absorption in graphite, and the calculated E absorption is about −0.21 eV, which is reasonable compared with the experimental and calculated results, −0.145 eV. , 1 Side view of the model of Li-absorbed pure (5, 5) SWCNT. In the B-doped SWCNT, the carbon atom named as C1 or C3 is substituted with a B atom, respectively.…”
The lithium absorption energies and electronic structures of the boron-doped single-walled carbon nanotubes
(SWCNT) were investigated using the first-principles calculations. The lithium absorption energies in the
B-doped SWCNTs are large negative values, compared with those in the pure SWCNT, whether Li is absorbed
at inner sites or at outer sites of the tube walls. The B doping forms an electron-deficient structure in SWCNT,
which can effectively accept the electrons from the absorbed Li and stabilize the Li absorption on the tube
wall. The calculation results suggest that enhanced Li absorption capability in the B-doped SWCNT should
be expected.
“…The Li absorption energies were calculated for two possible sites, i.e., inner and outer sites. Test calculations were conducted for the Li absorption in graphite, and the calculated E absorption is about −0.21 eV, which is reasonable compared with the experimental and calculated results, −0.145 eV. , 1 Side view of the model of Li-absorbed pure (5, 5) SWCNT. In the B-doped SWCNT, the carbon atom named as C1 or C3 is substituted with a B atom, respectively.…”
The lithium absorption energies and electronic structures of the boron-doped single-walled carbon nanotubes
(SWCNT) were investigated using the first-principles calculations. The lithium absorption energies in the
B-doped SWCNTs are large negative values, compared with those in the pure SWCNT, whether Li is absorbed
at inner sites or at outer sites of the tube walls. The B doping forms an electron-deficient structure in SWCNT,
which can effectively accept the electrons from the absorbed Li and stabilize the Li absorption on the tube
wall. The calculation results suggest that enhanced Li absorption capability in the B-doped SWCNT should
be expected.
“…Along these lines we will show that extensive DFT investigations have been performed on the above described battery materials. DFT has also been successfully applied to investigate the electrochemical properties of many other host compounds Li 2 MSiO 4 , [33][34][35][36][37][38][39] NASICON-Li 3 M 2 (PO 4 ) 3 , 40,41 V 2 O 5 , [42][43][44] rutile-TiO 2 , 45 anatase-TiO 2 , 45,46 spinel-LiTi 2 O 4 , 47,48 MoS 2 , 49,50 graphite, 51,52 Li x MPn 4 (MPn ¼ TiP, VP, VAs), 53,54 spinel-Li 4 Ti 5 O 12 , 55,56 VOPO 4 , 57 and so forth.…”
First principles computation methods play an important role in developing and optimizing new energy storage and conversion materials. In this review, we present an overview of the computation approach aimed at designing better electrode materials for lithium ion batteries. Specifically, we show how each relevant property can be related to the structural component in the material and can be computed from first principles. By direct comparison with experimental observations, we hope to illustrate that first principles computation can help to accelerate the design and development of new energy storage materials.
“…Cell voltages for R-V 2 O 5 coupled to a graphite anode will be slightly lower than those for Li metal since the energy of intercalation of Li from the liquid phase into graphite is ∼0.16 eV. 66 It has been demonstrated experimentally that upon lithium deintercalation of lithiated γ-LiV 2 O 5 , the system does not return to the R-V 2 O 5 phase, but instead forms a metastable γ-V 2 O 5 phase, 28 in contrast with all the lithiated phases formed for 0 < x < 1. To investigate this metastable γ-V 2 O 5 phase, all the Li atoms were removed from the relaxed γ-LiV 2 O 5 geometry and a further geometry optimization was performed, resulting in the structure shown in Figure 9.…”
Two methods of reduction of V 2 O 5 have been investigated: oxygen vacancy formation and lithium intercalation. The electronic structure, geometry, and energetics of these reduced systems are examined. Oxygen vacancies in bulk R-V 2 O 5 have been investigated by using gradient-corrected density functional theory (GGA) and density functional theory corrected for on-site Coulomb interactions in strongly correlated systems (GGA+U). The GGA calculation predicts a delocalized defect electronic state. This disagrees with experimental evidence, which indicates that oxygen vacancies produce a localized reduced vanadium state in the band gap. The DFT+U results for U ) 4.0 eV are consistent with available UPS and XPS data, indicating strong localization on the vanadium atoms nearest the vacancy, and showing reduced V(IV) species. Intercalation of Li in V 2 O 5 , which has important potential applications in energy storage devices, is also reported at the GGA+U level, using the value of U obtained from the oxygen-deficient calculation, and localized reduction is demonstrated. These results are again in agreement with available UPS data and crystallographic data, indicating good transferability of this value of U among the systems of interest. Calculated lithium intercalation energies for both the Rand γ-V 2 O 5 phases are reported, and the structure and relative stability of the deintercalated γ-V 2 O 5 phase are also examined.
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