RESUMEN
A15-type compound Nb3Sn has attracted much attention due to its relatively high critical temperature and critical field of superconductivity, making it a leading material for superconducting applications. In this study, we investigate the structural instability and superconductivity of Nb3Sn under hydrostatic pressure using first-principles calculations. We determine the electronic properties, phonon dispersion, electron-phonon coupling and the superconducting gap for Nb3Sn at pressures ranging from ambient to 9 GPa. Our results show that a significant electron density is present near the Fermi level due to the van Hove singularity, indicating the strong electron-phonon coupling. The phonon dispersion of Nb3Sn exhibits Kohn anomalies at three different wave vectors at a lower temperature. Moreover, above a pressure of 6 GPa, the charge density wave (CDW) instability disappeared, suggesting that pressure inhibits the CDW phase. The superconducting temperature is predicted to be TC = 18.62 K under ambient conditions, which is well consistent with the experimental results. We find that both the CDW and superconducting orders respond to pressure, with their transition temperatures decreasing as the pressure increases below 6 GPa. Above 6 GPa, the superconducting transition temperature increases slowly with pressure. Our results suggest that the instability in Nb3Sn is driven by the softening of the phonon modes due to the CDW caused by strong electron-phonon coupling. Therefore, the CDW phase and superconducting phase of Nb3Sn coexist at low pressure.
RESUMEN
Fe-based sulfides are a promising type of anode material for sodium-ion batteries (SIBs) due to their high theoretical capacities and affordability. However, these materials often suffer from issues such as capacity deterioration and poor conductivity during practical application. To address these challenges, an N-doped Fe7S8 anode with an N, S co-doped porous carbon framework (PPF-800) was synthesized using a template-assisted method. When serving as an anode for SIBs, it delivers a robust and ultrafast sodium storage performance, with a discharge capacity of 489 mAh g-1 after 500 cycles at 5 A g-1 and 371 mAh g-1 after 1000 cycles at 30 A g-1 in the ether-based electrolyte. This impressive performance is attributed to the combined influence of heteroatomic doping and adjustable interface engineering. The N, S co-doped carbon framework embedded with Fe7S8 nanoparticles effectively addresses the issues of volumetric expansion, reduces the impact of sodium polysulfides, improves intrinsic conductivity, and stimulates the dominant pseudocapacitive contribution (90.3% at 2 mV s-1). Moreover, the formation of a stable solid electrolyte interface (SEI) film by the effect of uniform pore structure in ether-based electrolyte produces a lower transfer resistance during the charge-discharge process, thereby boosting the rate performance of the electrode material. This work expands a facile strategy to optimize the electrochemical performance of other metal sulfides.
RESUMEN
Transition metal oxides with high capacity still confront the challenges of low initial coulombic efficiency (ICE, generally <70%) and inferior cyclic stability for practical lithium-storage. Herein, a hollow slender carambola-like Li0.43 FeO1.51 with Fe vacancies is proposed by a facile reaction of Fe3+ -containing metal-organic frameworks with Li2 CO3 . Synthesis experiments combined with synchrotron-radiation X-ray measurements identify that the hollow structure is caused by Li2 CO3 erosion, while the formation of Fe vacancies is resulted from insufficient lithiation process with reduced Li2 CO3 dosage. The optimized lithium iron oxides exhibit remarkably improved ICE (from 68.24% to 86.78%), high-rate performance (357 mAh g-1 at 5 A g-1 ), and superior cycling stability (884 mAh g-1 after 500 cycles at 0.5 A g-1 ). Paring with LiFePO4 cathodes, the full-cells achieve extraordinary cyclic stability with 99.3% retention after 100 cycles. The improved electrochemical performances can be attributed to the synergy of structural characteristics and Fe vacancy engineering. The unique hollow structure alleviates the volume expansion of Li0.43 FeO1.51 , while the in situ generated Fe vacancies are powerful for modulating electronic structure with boosted Li+ transport rate and catalyze more Li2 O decomposition to react with Fe in the first charge process, hence enhancing the ICE of lithium iron oxide anode materials.
RESUMEN
Aqueous zinc-manganese (Zn-Mn) batteries have promising potential in large-scale energy storage applications since they are highly safe, environment-friendly, and low-cost. However, the practicality of Mn-based materials is plagued by their structural collapse and uncertain energy storage mechanism upon cycling. Herein, this work designs an amorphous manganese borate (a-MnBOx ) material via disordered coordination to alleviate the above issues and improve the electrochemical performance of Zn-Mn batteries. The unique physicochemical characteristic of a-MnBOx enables the inner a-MnBOx to serve as a robust framework in the initial energy storage process. Additionally, the amorphous manganese dioxide, amorphous Znx MnO(OH)2 , and Zn4 SO4 (OH)6 ·4H2 O active components form on the surface of a-MnBOx during the charge/discharge process. The detailed in situ/ex situ characterization demonstrates that the heterostructure of the inner a-MnBOx and surface multicomponent phases endows two energy storage modes (Zn2+ /H+ intercalation/deintercalation process and reversible conversion mechanism between the Znx MnO(OH)2 and Zn4 SO4 (OH)6 ·4H2 O) phases). Therefore, the obtained Zn//a-MnBOx battery exhibits a high specific capacity of 360.4 mAh g-1 , a high energy density of 484.2 Wh kg-1 , and impressive cycling stability (97.0% capacity retention after 10 000 cycles). This finding on a-MnBOx with a dual-energy storage mechanism provides new opportunities for developing high-performance aqueous Zn-Mn batteries.
