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![Crystal structure of (a) Fe[Fe(CN) 6 ] and (b) Na 2 Fe[Fe(CN) 6 ].](profile/Fadhlul-Wafi-Badrudin-2/publication/341108689/figure/fig1/AS:923545097994240@1597201718198/Crystal-structure-of-a-FeFeCN-6-and-b-Na-2-FeFeCN-6.png)
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![Figure 1. Crystal structure of (a) Fe[Fe(CN) 6 ] and (b) Na 2 Fe[Fe(CN)...](profile/Fadhlul-Wafi-Badrudin-2/publication/341108689/figure/fig1/AS:923545097994240@1597201718198/Crystal-structure-of-a-FeFeCN-6-and-b-Na-2-FeFeCN-6_Q320.jpg)
![Figure 3. DOS spectra of (a) Fe[Fe(CN) 6 ], (b) NaFe[Fe(CN) 6 ], and Na...](profile/Fadhlul-Wafi-Badrudin-2/publication/341108689/figure/fig3/AS:923545098006528@1597201718287/DOS-spectra-of-a-FeFeCN-6-b-NaFeFeCN-6-and-Na-2-FeFeCN-6-The-fermi_Q320.jpg)
![Figure 4. Charge-density diagram of Fe[Fe(CN) 6 ].](profile/Fadhlul-Wafi-Badrudin-2/publication/341108689/figure/fig4/AS:923545098006530@1597201718467/Charge-density-diagram-of-FeFeCN-6_Q320.jpg)
Prussian blue, Fe[Fe(CN)6] currently attracts a huge attention as a promising material in the application of large-scale energy storage because of its cost-effective and environmental friendly material. Besides, open framework structure and stability are the main causes for PB performance. In this study, effects of sodium cation insertion/deinserti...
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... set to 3 Â 3Â3. The convergence thresholds for the energy, maximum force, maximum stress and maximum displacement were identified to be at 5.0 Â 10 À6 eV/atom, 0.01 eV/Å , 0.02GPa, and 5.0 Â 10 À4 Å, respectively. PB has a cubic crystalline framework with a space group of Fm3m [17] (no. 255) with the Fe ions on each corner of the cube as shown in Fig. 1. The coordinates atom for PB as listed in Table 1 were taken from the literature [18,19]. Due to the presence of transition metals of Fe d-electrons in PB, DFT þ U method was applied. The U value was set at 3.0 and 7.0 eV for low spin (LS) Fe (coordinated by C) and high spin (HS) Fe (coordinated by N), respectively [20]. PB with its ...
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... parameters comparison of PB before insertion of sodium ion from different functionals are listed in Table 2. As shown in Fig. 1a, the framework structure of PB has a huge vacant area for intercalation of cations and Fig. 1b depicts Na þ ion has occupied the interstitial site of PB. From the obtained lattice parameters, LDA and GGA-PBEsol shows an underestimated different compared with literature values (À2.57% and À1.49%, respectively), while GGA-PBE shows a ...
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... parameters comparison of PB before insertion of sodium ion from different functionals are listed in Table 2. As shown in Fig. 1a, the framework structure of PB has a huge vacant area for intercalation of cations and Fig. 1b depicts Na þ ion has occupied the interstitial site of PB. From the obtained lattice parameters, LDA and GGA-PBEsol shows an underestimated different compared with literature values (À2.57% and À1.49%, respectively), while GGA-PBE shows a good agreement with less than 1% ...
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Citations
... Constructed with a cubic crystal structure, PBAs involve metal cations (e. g., Fe 2 + and Fe 3 + ) coordinated with hexacyanometalate anions (e. g., [Fe(CN) 6 [92] where A typically demoting alkali metal of Li, Na, or K, M H /M L signifying the transition metal, encompassing Fe, Co, Ni, Mn, Cu, or Zn, and & representing vacancies in PBAs. [93] As shown in Figure 1, PBAs exhibit two discernible oxidation states of transition metal: high spin M H (HS-M H ) and low spin M L (LS-M L ), usually exhibiting a space group symmetry of Fm-3m. Notably, HS-M H is located adjacent to nitrogen (N) atoms in M H N 6 octahedra, while LS-M L is coordinated with carbon (C) atoms in M L C 6 octahedra. ...
Owing to their adjustable redox‐active sites, designable structures high porosity, and fully activated organic ligands, pristine metal‐organic frameworks (MOFs) have been widely utilized as advanced electrode materials (i. e., both anodes and cathodes) for sodium‐ion batteries (SIBs) to satisfied the insertion/extraction larger size and mass of Na⁺ cations, achieving significant progresses with excellent electrochemical performance in electrochemical energy storage devices. Here, the recent advances on pristine MOFs as anodes and cathodes for SIBs are summarized. A thorough investigation delves into the detailed characteristics, energy storage mechanisms, and electrochemical performance of diverse pristine MOFs for SIBs are also clarified. Furthermore, the outlooks on pristine MOF electrodes in SIBs are also provided.
... The research of Wojde et al. [77,78] shows the DFT+U (Hubbard U) calculation can well predict the structure and electronic properties of electrode materials, such as PB compounds. When Nasir et al. [52] studied Fe[Fe(CN) 6 ] material, they used the DFT+U method and found its description of the electronic properties of sodium ions in PB (shown in Figure 3a) was very similar to the actual situation. ...
Sodium-ion batteries (SIBs) have been widely explored by researchers because of their abundant raw materials, uniform distribution, high-energy density and conductivity, low cost, and high safety. In recent years, theoretical calculations and experimental studies on SIBs have been increasing, and the applications and results of first-principles calculations have aroused extensive interests worldwide. Herein, the authors review the applications of density functional (DFT) theory in cathode materials for SIBs, summarize the applications of DFT in transition-metal oxides/chalcogenides, polyanionic compounds, Prussian blue, and organic cathode materials for SIBs from three aspects: diffusion energy barrier and diffusion path, energy calculation and structure, and electronic structure. The relationship between the structure and performance of the battery material will be comprehensively understood by analyzing the specific working principle of battery material through theoretical calculation and combining with high-precision experimental characterization technologies. Selecting materials with good performance from a large number of electrode materials through theoretical calculation can avoid unnecessary complex experiments and instrument characterizations. With the gradual deepening of research, the DFT calculation will play a greater role in the sodium-ion battery electrode field.
... This is important because fundamentally it means SIB would have the same working mechanism as the extensively studied LIB [6]. So far, there have been experimental and ab initio work performed on the Na counterparts of LiFePO4 [7,8] LiFe[Fe(CN6)3] [9] and LiFeSO4F [10,11], but there is still no report thus far, either experimentally or computationally, on NaFeSO4OH. In this work, we address this gap in information whereby the structural properties of potential new cathode material, layered NaFeSO4OH were investigated exclusively through first principles calculations. ...
Layered lithium iron hydroxysulfate, LiFeSO 4 OH was recently proposed as a cathode material for lithium ion batteries (LIBs) made up of low cost and sustainable components. Here, we report ab-initio investigation into the structural properties of its sodium analogue, NaFeSO 4 OH obtained from in-situ substitution of lithium (Li) with sodium (Na). A robust host structure for NaFeSO 4 OH was discovered owing to strong Fe-O and S-O bonds, a good indicator for thermal stability and long cycle life. The Na ions are strongly held by the oxygen atoms, but the charge density map proves that the bond between the two is still ionic.
We reported first-principle calculations on the structural and electronic properties of layered sodium iron(II) hydroxysulfate, NaFeSO4OH as a potential cathode for sodium-ion battery. Layered NaFeSO4OH was virtually derived from the experimentally reported layered LiFeSO4OH by replacing Li with Na. A redox voltage of 3.00 V was computed along with the theoretical capacity of 140 mAh/g, yielding an energy density of 420 Wh/kg. The electronic band gap is predicted to be similar to the Li counterpart of the material. This material has some valuable positive attributes, including high capacity and energy density, sturdy host structure as well as being made up of abundant elements.
Pristine iron triad metal–organic frameworks (MOFs), i.e., Fe‐MOFs, Co‐MOFs, Ni‐MOFs, and heterometallic iron triad MOFs, are utilized as versatile and promising cathodes for alkali metal‐ion batteries, owing to their distinctive structure characteristics, including modifiable and designable composition, multi‐electron redox‐active sites, exceptional porosity, and stable construction facilitating rapid ion diffusion. Notably, pristine iron triad MOFs cathodes have recently achieved significant milestones in electrochemical energy storage due to their exceptional electrochemical properties. Here, the recent advances in pristine iron triad MOFs cathodes for alkali metal‐ion batteries are summarized. The redox reaction mechanisms and essential strategies to boost the electrochemical behaviors in associated electrochemical energy storage devices are also explored. Furthermore, insights into the future prospects related to pristine iron triad MOFs cathodes for lithium‐ion, sodium‐ion, and potassium‐ion batteries are also delivered.
