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MgO has broad application potential in CO 2 capture at intermedium temperatures. In this paper, the effects of NaNO 3 doping on the properties of MgO prepared by using waste bischofite as the raw material were investigated to improve the performance of the CO 2 capture. MgO-doped NaNO 3 exhibited excellent CO 2 capture performance at 320 °C with a maximum adsorption capacity of 36.62 wt %. MgO-doped NaNO 3 has good cycling stability after 10 adsorption-desorption cycle experiments. In addition, CO 2 adsorption on pure MgO and MgO-NaNO 3 surfaces was investigated in accordance with density functional theory. Calculation results show that doping with NaNO 3 allows more electrons to be transferred from the MgO substrate to the CO 2 molecule. MgO-doped NaNO 3 can lead to an increase in adsorption energy, resulting in a more stable structure after adsorption and thereby promoting adsorption. The result of this study provides an effective method for the comprehensive utilization of salt lake resources.

Molten MgCl 2 -based chlorides have emerged as potential thermal storage and heat transfer materials due to high thermal stabilities and lower costs. In this work, deep potential molecular dynamics (DPMD) simulations by a method combination of the first principle, classical molecular dynamics, and machine learning are performed to systemically study the relationships of structures and thermophysical properties of molten MgCl 2 -NaCl (MN) and MgCl 2 -KCl (MK) eutectic salts at the temperature range of 800-1000 K. The densities, radial distribution functions, coordination numbers, potential mean forces, specific heat capacities, viscosities, and thermal conductivities of these two chlorides are successfully reproduced under extended temperatures by DPMD with a larger size (5.2 nm) and longer timescale (5 ns). It is concluded that the higher specific heat capacity of molten MK is originated from the strong potential mean force of Mg-Cl bonds, whereas the molten MN performs better in heat transfer due to the larger thermal conductivity and lower viscosity, attributed to the weak interaction between Mg and Cl ions. Innovatively, the plausibility and reliability of microscopic structures and macroscopic properties for molten MN and MK verify the extensibilities of these two deep potentials in temperatures, and these DPMD results also provide detailed technical parameters to the simulations of other formulated MN and MK salts.

The lack of suitable cathode materials with a high capacity and good stability is a crucial problem affecting the development of aqueous Zn-ion batteries. Herein, a novel strategy for the modification of V 2 CT x through molten salt thermal treatment is proposed. In the novel route, S heteroatoms were introduced into V 2 CT x through a substitution reaction during the dissolution of Li 2 S in LiCl-KCl molten salts. Then, surface V 2 O 5 was obtained through the in situ electrochemical charging/discharging of the S-doped V 2 CT x (MS-S-V 2 CT x ) cathode. The assembled Zn/MS-S-V 2 CT x battery showed a high reversible discharge capacity of 411.3 mAh g -1 at a current density of 0.5 A g -1 , an 80% capacitance retention after long cycle stability tests at 10 A g -1 for 3000 cycles, and a high energy density of 375.5 Wh kg -1 in 2M ZnSO 4 . Density functional theory calculations demonstrate that the improved electrochemical performance of the cathode can be attributed to the introduced S heteroatoms, which considerably reduced the ion diffusion energy barrier for Zn 2+ ions and improved the stability of V 2 O 5 . This work provides a novel method to produce highly active and stable vanadium-based cathodes for aqueous Zn-ion batteries.

Intermediate temperature NaCl-AlCl 3 -based Al-ion batteries are considered as a promising stationary energy storage system due to their low cost, high safety, etc. However, such a cheap electrolyte has a critical feature, i.e., strong corrosion, which results in the short cycle life of the conventional Al-metal anode and also limits the development of the NaCl-AlCl 3 -based Al-ion batteries. A noncorrosive electrolyte may be a good choice for addressing the above challenge, while it is difficult to obtain the electrolyte that has advantages of both noncorrosion and low cost. Therefore, here, we report a Ga-metal anode in the affordable NaCl-AlCl 3 electrolyte for constructing a long-life stationary Al-ion energy storage system. This featured liquid metal anode shows good alloying and dealloying processes between metallic Ga and Al, as well as renders superior stability of the interface between the electrolyte and the anode (e.g., smoothly running for over 580 h at 2 mA cm -2 ). No-corrosion and no-pulverization problems appear in this novel liquid/liquid interface. Those advantages demonstrate that the liquid Ga-metal anode has a great promise for the improvement of the NaCl-AlCl 3 -based Al-ion batteries for large-scale stationary energy storage applications.

A complete and ordered layered structure on the surface of LiNi 0.815 Co 0.15 Al 0.035 O 2 (NCA) has been achieved via a facile surface-oxidation method with Na 2 S 2 O 8 . The field-emission transmission electron microscopy images clearly show that preoxidation of the hydroxide precursor can eliminate the crystal defects and convert Ni(OH) 2 into layered β-NiOOH, which leads to a highly ordered crystalline NCA, with its (006) planes perpendicular to the surface in the sintering process. X-ray photoelectron spectroscopy and Raman shift results demonstrate that the contents of Ni 2+ and Co 2+ ions are reduced with preoxidization on the surface of the hydroxide precursor. The level of Li + /Ni 2+ disordering in the modified NCA determined by the peak intensity ratio I (003) /I (104) in X-ray diffraction patterns decreases. Thanks to the complete and ordered layered structure on the surface of secondary particles, lithium ions can easily intercalate/extract in the discharging-charging process, leading to greatly improved electrochemical properties.

When room-temperature ionic liquids (IL) are used as an electrolyte, their transport behaviors are still under heavy debate due to their complicated ion-associations. In this article, we conducted molecular dynamics simulations to study the molecular scale ion associations from the very dilute 1-butyl-3-methylimidazolium iodide/water solution to the pure IL. It revealed that ions are localized in a multicoordinated ion cage structure with nanoseconds in concentrated IL solutions. Dynamics analyses indicate that the transport of this solution can be depicted by the Debye-Hückel model only in dilute IL/water electrolyte. The velocity and rotational correlation functions showed that the lifetime of translational and rotational motions are at the level of picoseconds and nanoseconds, respectively, because of the ion cage effect. The lifetime of ion association demonstrated that the recombination of association ions was prevalent in IL solutions. It means that the dipolar or stable contact ion-pairs model may not be suitable for depicting the IL transport.

Applications of ionic liquids (ILs) in electrified interfaces and electrochemical systems require insight into the molecular-level structure and properties of the interfacial ILs. Using atomistic molecular dynamics (MD) simulations, we show here that a new double-layer stacking formation of the [Bmim][PF(6)] IL can be triggered by the surface negative charge. We also found that the double-layer formation induced by the surface charge thoroughly extended into the bulk phase, implying a strong unscreened ion effect in our IL system. Further study indicated that the double-layer formation in the bulk phase was due to a rapid structural transition. Different IL formations, including the conventional adsorption layer and the double-layer formation, can be achieved in sequence by increasing the surface negative charge. Moreover, the diffusion ability of the new double-layer formation in the bulk phase is much lower when compared to that observed in its original uncharged condition. The structure and properties of the ILs formation may be attributed to the tail-tail aggregation hypothesis of the nonpolar domain in the IL.