Diffusion Pathways Research Articles

An ultrafast, stable and highly reversible nickel magnesium vanadate cathode for magnesium ion batteries

Rechargeable magnesium batteries are one among the strongest candidates over lithium ion batteries with abundance, cost effective and less environmental hazard. However, limitations including slow Mg2+ ion kinetics in the electrode-electrolyte interface and formation of passivating layers on the surface of magnesium metal anode affecting the rechargeable behavior of a cathode. Herein, hydrothermally synthesized NiMg2(VO4)2 nanomaterial used as cathode. The oxidation and reduction properties of Mg and V facilitates the diffusion pathway for Mg2+ and Li+ ions. Additionally, the employment of activated carbon cloth as anode diminishes the strong ionic interactions between Mg2+ ions and crystal lattice, enabling the faster diffusion of Mg2+ ions. All the electrochemical investigations are carried out at room temperature in the potential window of 1.23 V to 3.83 V against Mg/Mg2+. At a lower current density of 100 mA g−1, the specific discharge capacity have been 220 mAh g−1 for the 2nd cycle and retention of 97.1 % over 25 cycles. The specific capacity increases with more Mg2+ involvement in the reaction. At the highest current rate of 5000 mA g−1 the capacity retention is 96.8 % after 1000 cycles. Calculated energy density for a low current density is 556 Wh kg−1. The presence of multivalent V ions in the cathode reduces volume expansion, assisting charge redistribution to maintain electroneutrality. The dynamic valence property of. Vanadium ions (V2+/V5+) assist the intercalation of Mg2+ ions into the crystal lattice of cathode and possibly contribute to the highly stable and reversible discharge capacity over cycles. These findings provide a new perspective on NiMg2(VO4)2 as cathode material for magnesium ion batteries.

Triple synergistic effects of bismuth doping in spinel-LiMn2O4: A path to high-performance electrochemical lithium extraction from salt-lake brine

The electrochemical extraction of lithium-ion from salt-lake brine has attracted significant global interest due to the rising requirement for lithium resources. The electrochemical extraction system based on LiMn2O4 has emerged as one of the most promising methods for commercial lithium extraction. However, the dissolution of manganese in LiMn2O4 material, caused by the Jahn-Teller effect, poses a significant obstacle to achieving large lithium extraction capacity and long lifespan simultaneously. In this study, we addressed the issue by incorporating Bi3+ into the material. The resulted LMBO material displays a truncated octahedral morphology, with {100} crystal faces facilitating Li+ diffusion. Additionally, Bi3+-doping inhibits the Jahn-Teller effect and expands the Li+ diffusion pathway, thereby, enhancing the stability and Li+ diffusion rate of LMO. In particular, LMBO-2 material exhibits an excellent lithium ion diffusion rate of 2.03 × 10−9 cm2·s−1, and demonstrates outstanding Li+ release efficiency, which reaches 26.46 mg·g−1 per cycle with an average energy consumption of 2.04 Wh·mol−1 in the 30 mmol⋅L−1 simulated salt-lake brine. In simulated Zabuye brine solution, LMBO//Ag system displayed an admirably release capacity of 26.17 mg·g−1 characterized by an ultra-low Li/Na ratio, with Li/Na ratio in recovery solution reaching as high as 0.54. These significant findings advance practical applications of LiMn2O4 in brine lithium extraction processes.

MXene Supported Electrodeposition Engineering of Layer Double Hydroxide for Alkaline Zinc Batteries

AbstractThe main challenges faced by aqueous rechargeable nickel‐zinc batteries are their comparatively low energy density and poor cycling stability, mainly due to the limited capacity and reversibility of existing Ni‐based cathodes. Moreover, the preparation procedures of these cathodes are complex and not easily scalable, which makes them less promising for large‐scale energy storage. Herein, we utilized MXene as a functional additive to effectively improve the electrodeposition preparation of NiCo layered double hydroxides (LDH). Benefiting from the improved interfacial contact between nickel foam (NF) and platting solution and the enhanced ionic conductivity of platting product based on MXene additives, the resulting binder‐free NiCo LDH electrode can achieve ultrahigh areal loading (~65 mg cm−2) with abundant active surface for redox reactions and maintained short transport pathway for ion diffusion and charge transfer. Furthermore, the as‐fabricated alkaline NiCo LDH‐based battery delivers high discharge capacity, up to 20.2 mAh cm−2 (311 mAh g−1), accompanied by remarkable rate performance (9.6 mAh cm−2 or 148 mAh g−1 at 120 mA cm−2). Due to the high structural and chemical stability of MXenes/LDH‐based electrode, excellent cycling life can also be achieved with 88.6 % capacity retention after 10000 cycles. In addition, ultrahigh areal energy density (31.2 mWh cm−2) and gravimetric energy density (465 Wh kg−1) can be simultaneously achieved. This work has inspired the design of advanced cathode materials to develop high‐performance aqueous zinc batteries.

Facilitating superior electrochemical efficacy and ultra rapid kinetic in Co/Ni-free layered oxides for sodium-ion batteries with phosphate-growing layer fast ion conductors

Co/Ni-free layered oxides have garnered significant interest due to their environmental friendliness and facile synthesis methodologies, while facing major challenges of inferior cycling stability and rate capability. Addressing these drawbacks necessitates the enhancement of the surface properties of Co/Ni-free layered oxides. This work introduces a Co/Ni-free layered oxide, Na0.67Mn0.65Fe0.3Al0.05O2 (NMFA), which has been subjected to phosphate-based surface engineering. This targeted surface modification aims to augment the specific surface area and establish a protective layer on NMFA. Such improvements are critical for expanding the effective electrochemical reaction zone, broadening sodium ion diffusion pathways, curtailing the P2-OP4 phase transition, and reducing the activation energy for interfacial charge transfer. This multifaceted surface treatment epitomizes the ingenious design and realization of advanced Co/Ni-free layered oxide cathode materials through straightforward processing techniques. Notably, the NMFA subjected to 3%-AlPO4 surface modification demonstrated an initial discharge capacity of 189.1 mAh/g at 0.1C, maintaining its capacity after 500 cycles at 10C. Additionally, DFT calculations corroborate that such surface growth can bolster electrical conductivity, restrain oxygen liberation and foster sodium ion migration. This elucidates that the phosphate growth layer serves as the oxygen reservoir. Accordingly, this investigation propounds a promising avenue to circumvent the challenges confronting Co/Ni-free layered oxides, thus paving the way for the development of high-performance cathode materials.

Preparation of hollow CoFe Prussian blue analogues and their derived CoP-FeP nanoboxes as efficient electrocatalysts as oxygen evolution reactions

Reasonably designing and constructing transition metal based compounds with controllable composition and structure is a promising option for obtaining economically efficient oxygen evolution reaction (OER) electrocatalysts. This paper presents a one-pot self-templated epitaxial growth, phase transition and self-dissolution strategy for constructing hollow nanoboxes/solid nanocubes of CoFe bimetallic Prussian blue analogues (PBAs). The CoFe mixed phosphide with a porous hollow nanoboxes structure obtained after subsequent phosphating heat treatment exhibite enhanced OER electrocatalytic activity in alkaline media, exhibiting a low overpotential of 230 mV and a Tafel slope of 35.5 dec−1 at 10 mA cm−2, as well as excellent stability for 48 h. The excellent OER activity of CoP-FeP nanoboxes (CoP-FeP NBs) can be attributed to the combination effect between their composition and structure. Structurally, the exquisite porous hollow nanoboxes structure greatly expands the surface area, reduces ion diffusion pathways, and reduces charge transfer resistance. Compositionally, the inner transition metal phosphide exhibits good conductivity and undergoes surface reconstruction during OER, forming high valence Co(Fe)OOH active substances in situ. The strong interface coupling effect of CoOOH/FeOOH optimizes the electronic structure. This work presents a facile and efficient strategy for the construction of PBAs hollow structural materials and the exploitation of low-cost and efficient electrocatalysts.

Chloride-Ion-Enriched Solid Electrolyte Interphase with Rapid Na+ Migration toward High-Performance Sodium-Ion Batteries.

Sodium-ion batteries (SIBs) have emerged as potential alternatives to lithium-ion batteries (LIBs), particularly for large-scale applications. Alloy-type anode materials for sodium-ion batteries are esteemed as prospective candidate materials for sodium-ion anodes, owing to their elevated theoretical capacity, heightened utilization efficiency, and minimal production of insulating byproducts. However, the severe volume changes and sluggish ion diffusion kinetics can lead to irreversible particle fragmentation and reaggregation phenomena, ultimately resulting in electrode degradation. Additionally, repetitive volume changes can cause an unstable solid electrolyte interphase (SEI). This study presents the synthesis of chloride-ion-modulated bimetallic SnSb/C nanoparticle anode materials, highlighting the following advantages: (i) Designing a bimetallic SnSb alloy structure serves to buffer the structural stresses generated during sodium insertion/extraction processes, effectively mitigating particle fracture phenomena induced by electrode material expansion/contraction. (ii) Nanostructuring both alloy materials enables the full utilization of active materials and shortens diffusion pathways, thereby significantly enhancing the diffusion rate of sodium ions. (iii) Introducing a carbonaceous matrix serves to alleviate self-agglomeration phenomena of the material during charge/discharge cycles, enhancing the material's conductivity and structural stability. (iv) Utilizing chloride-ion interface modification to achieve a chloride-rich solid-electrolyte interphase (SEI) enhances battery performance.

Amorphous Structure Benefits in MgV2O4/V2O3 Composites for Zinc-Ion Storage: An Integration of Computational and Experimental Studies.

This study investigates the electrochemical properties of MgV2O4/V2O3 composites for Aqueous Zinc-Ion Batteries (AZIBs) using both Density Functional Theory (DFT) calculations and experimental validation. DFT analysis reveals significant electron mobility and reactivity at the MgV2O4/V2O3 interface, enhancing Zn2+ storage capabilities. This theoretical prediction is confirmed experimentally by synthesizing a novel MgV2O4/V2O3 composite that demonstrates superior electrochemical performance compared to pristine phases. Notably, the transition of the MgV2O4/V2O3 composite into an amorphous structure during electrochemical cycling is pivotal, providing enhanced diffusion pathways and increased conductivity. The composite delivers a consistent specific capacity of 330.2 mAh g-1 over 50 cycles at 0.1 A g-1 and maintains 152.7 mAh g-1 at an elevated current density of 20 A g-1 after 2000 cycles, validating the synergy between DFT insights and experimental outcomes, and underscoring the potential of amorphous structures in enhancing battery performance.

Hierarchical 2D/1D MOFs/electrospun ZIF-67 modified carbon nanofibers heterostructure electrode for high-performance asymmetric supercapacitor

In this paper, a 2 dimensional (2D) metal–organic frameworks (MOFs) nanosheets grown on 1D ZIF-67 modified carbon nanofibers (CNFs) was designed and fabricated with a hierarchical heterostructure. The hierarchical 2D/1D MOFs/CCNF offers rich electrochemical active sites and favorable ion/electron diffusion pathways. The synergistic effect of Co, CNFs and MOFs from heterostructures contributes to superb electrochemical activities. Benefiting from the hierarchical heterostructures optimized by the mass ratio of ZIF-67/PAN and CCNF/NiMOF as well as the type of substrates, CCNF-20@MOF showed a specific capacity of 361.50 C g−1 at 0.5 A g−1, whose charge storage mechanism is dominated by diffusion control. Meanwhile, a bamboo-derived carbon material (BBC) was designed in the solid-state asymmetric supercapacitor (CCNF-20@MOF//BBC). The device exhibited an energy density of 38.89 Wh kg−1 at the power density of 800.02 W kg−1 and excellent cycling stability, that exceed many MOFs based devices. Moreover, it could be successfully used for LED light-emitting, demonstrating a good application prospect. This work provides a feasible strategy for the improved performance of MOFs and CNFs based materials in the field of energy storage.

Hydrogen Adsorption on Solid and Liquid Surfaces of Ga–Sn and Ga–In

AbstractDynamic liquid metal catalysts have remarkable activity and selectivity toward certain reactions, such as carbon dioxide reduction. The surface hydrogen coverage may play a role in this, including controlling competing reactions such as hydrogen evolution. Using a novel method of statistically selecting relevant snapshots from a dynamic liquid metal trajectory, the hydrogen adsorption energy is reported across liquid surfaces of Ga–Sn and Ga–In via density functional theory. A fully dynamic sampling of hydrogen adsorption to the liquid metal is also conducted with ab initio molecular dynamics at temperature. The results indicate that hydrogen only associates weakly with Ga–Sn and Ga–In surfaces, with minimal difference between the two materials. Hydrogen adsorbs only slightly more stably (≈0.1 eV) to the liquid surfaces compared to the solid. A low hydrogen coverage is predicted on the liquid metal of ≈0.03 H Å−2 at potentials of around –1.15 V (vs RHE). However, the mobility of hydrogen on the liquid surface is much greater due to a novel mechanism whereby the dynamic surface rearranges, opening pathways for diffusion. The results suggest that the unique catalytic behavior of these liquid metal materials may be due to changes in adsorbate diffusivity when the metals are melted.

0D–2D multifunctional bimetallic MOF derivative-MXene heterojunction for high areal capacity lithium-sulfur batteries

Lithium-sulfur (Li-S) batteries have attracted much attention due to their high specific capacity. However, at high loads and rates, the polysulfides conversion rate and ion transport of batteries are slow, limiting their commercialization. This work reports zero-dimensional (0D) bimetallic MOF derivatives grown in situ on two-dimensional (2D) MXene by electrostatic adsorption (FeCo@Ti3C2). The 0D bimetallic structure effectively avoids the stacking of MXene while providing a dual catalytic site for polysulfides. The 2D structure of MXene also provides a large number of pathways for the rapid diffusion of lithium ions. This 0D–2D heterostructured heterogeneous catalyst with bimetallic synergistic active sites efficiently immobilizes and catalyzes polysulfides, providing a fast charge transfer pathway for the electrochemical reaction of lithium polysulfides. The Li-S battery with this multifunctional 0D–2D heterojunction structure catalyst has outstanding high rate capacity (703 mAh g−1 at 4 C at room temperature and 555 mAh g−1 at 2 C at 0 °C), fascinating capacity at high load (5.5 mAh cm−2 after 100 cycles at a high sulfur content of 8.2 mg cm−2). The study provides new ideas for the commercialization of high-efficiency Li-S batteries.

Prominent cycling reversibility and kinetics enabled by CaTiO3 protective layer on Zn metal for aqueous Zn-ion batteries

Aqueous Zn-ion batteries (AZIBs) have received considerable attention owing to their various advantages such as safety, low cost, simple battery assembly conditions, and high ionic conductivity. However, they still suffer from serious problems, including uncontrollable dendrite growth, corrosion, hydrogen evolution reaction (HER) from water decomposition, electrode passivation, and unexpected by-products. The creation of a uniform artificial nanocrystal layer on the Zn anode surface is a promising strategy for resolving these issues. Herein, we propose the use of a perovskite CaTiO3 (CTO) protective layer on Zn (CTO@Zn) as a promising approach for improving the performance of AZIBs. The CTO artificial layer provides an efficient pathway for Zn ion diffusion towards the Zn metal because of the high dielectric constant (εr = 180) and ferroelectric characteristics that enable the alignment of dipole moments and redistribute the Zn2+ ions in the CTO layer. By avoiding the direct contact of the Zn anode with the electrolyte solution, the uneven dendrite growth, corrosion, parasitic side reactions, and HER are mitigated, while CTO retains its mechanical and chemical robustness during cycling. Consequently, CTO@Zn demonstrates an improved lifespan in a symmetric cell configuration compared with bare Zn. CTO@Zn shows steady overpotential (∼68 mV) for 1500 h at 1 mA cm−2/0.5 mA h cm−2, excelling bare Zn. Moreover, when paired with the V2O5-C cathode, the CTO@Zn//V2O5-C full battery delivers 148.4 mA h g−1 (based on the mass of the cathode) after 300 cycles. This study provides new insights into Zn metal anodes and the development of high-performance AZIBs.

N-Vacancy Enriched Porous BN Fibers for Enhanced Polysulfides Adsorption and Conversion in High-Performance Lithium-Sulfur Batteries.

Severe shuttle effect of soluble polysulfides and sluggish redox kinetics have been thought of as the critical issues hindering the extensive applications of lithium-sulfur batteries (LSBs). Herein, one-dimensional boron nitride (1D BN) fibers with abundant pores and sufficient N-vacancy defects were synthesized using a thermal crystallization following a pre-condensation step. The 1D structure of BN facilitates unblocked ions diffusion pathways during charge/discharge cycles. The embedded pores within the polar BN strengthen the immobilization of polysulfides via both physical confinement and chemical interaction. Moreover, the highly exposed active surface area and intentionally created N-vacancy sites substantially promote reaction kinetics by lowering the energy barriers of the rate-limiting steps. After incorporating with conductive carbon networks and elemental S, the as-prepared S/Nv-BN@CBC cathode of LSBs deliver an initial discharge capacity of up to 1347 mAh g-1 at 200 mA g-1, while maintaining a low decay rate of 0.03 % per cycle over 1000 cycles at 1600 mA g-1. This work offers an effective strategy to mitigate the shuttle effect and highlights the significant potential of defect-engineered BN in accelerating the reaction kinetics of LSBs.

Ancient Genome of Broomcorn Millet from Northwest China in Seventh Century CE: Shedding New Light to Its Origin and Dispersal Patterns

Broomcorn millet (Panicum miliaceum) is among the earliest domesticated staple crops in the world’s agricultural history and facilitated the development of several early agrarian cultures, particularly those originating in northern China. However, the propagation route of broomcorn millet in China from the Middle Ages to the present remains unclear. The aim of this study is to explore the genetic affinity between ancient and modern millet samples, trace the genetic origins and diffusion pathways of broomcorn millet, and provide insights into its domestication and spread. To achieve this, we sequence ancient DNA from broomcorn millet remains excavated from the Chashan Village cemetery (AD 691) in Gansu Province, China. Phylogenetic and population genetic analyses, integrating ancient and modern millet genomes, reveal a close genetic relationship between ancient millet and contemporary millet from Ningxia Province (445 km away from Chashan Village), suggesting a potential origin for the Chashan millet. This finding aligns with the tomb’s epitaph, which documents the reburial of the tomb’s owner, who was originally buried in Ningxia, and provides important archaeological evidence for understanding the interaction between geopolitical dynamics and the natural environment in northwest China during the late seventh century. Furthermore, outgroup-f3 and D statistics evidence suggests substantial genetic interactions between ancient millet and modern varieties from the Loess Plateau, Huang-Huai-Hai Plain, and Northeast Plain, indicating the dispersal route of broomcorn millet, along with human migration routes, from the northwest to northern China and ultimately to the northeast region, starting from the Middle Ages onward. This study enhances our understanding of millet’s genetic history, offers a novel perspective on burial archaeology, and provides valuable insights into the origins, domestication, and diffusion of broomcorn millet.

Layered Cathode with Ultralow Strain Empowers Rapid-Charging and Slow-Discharging Capability in Sodium Ion Battery.

The development of the electric vehicle industry has spurred demand for secondary batteries capable of rapid-charging and slow-discharging. Among them, sodium-ion batteries (SIBs) with layered oxide as the cathode exhibit competitive advantages due to their comprehensive electrochemical performance. However, to meet the requirements of rapid-charging and slow-discharging scenarios, it is necessary to further enhance the rate performance of the cathode material to achieve symmetrical capacity at different rates. Simultaneously, minimizing lattice strain during asymmetric electrochemical processes is also significant in alleviating strain accumulation. In this study, the ordered distribution of transition metal layers and the diffusion pathway of sodium ions are optimized through targeted K-doping of sodium layers, leading to a reduction of the diffusion barrier and endowment of prominent rate performance. At a 20C rate, the capacity of the cathode can reach 94% of that at a 0.1C rate. Additionally, the rivet effect of the sodium layers resulted in a global volume strain of only 0.03% for the modified cathode during charging at a 10C rate and discharging at a 1C rate. In summary, high-performance SIBs, with promising prospects for rapid-charging and slow-discharging capability, are obtained through the regulation of sodium layers, opening up new avenues for commercial applications.

Computational discovery of fast interstitial oxygen conductors.

New highly oxygen-active materials may enhance many energy-related technologies by enabling efficient oxygen-ion transport at lower temperatures, for example, below ~400 °C. Interstitial oxygen conductors have the potential to realize such performance but have received far less attention than vacancy-mediated conductors. Here we combine physically motivated structure and property descriptors, ab initio simulations and experiments to demonstrate an approach to discover new fast interstitial oxygen conductors. Multiple new families were found, which adopt completely different structures from known oxygen conductors. From these families, we synthesized and studied oxygen kinetics in La4Mn5Si4O22+δ, a representative member of the perrierite/chevkinite family. We found that La4Mn5Si4O22+δ has higher oxygen-ion conductivity than the widely used yttria-stabilized ZrO2, and among the highest surface oxygen exchange rates at the intermediate temperature of known materials. The fast oxygen kinetics is the result of simultaneously active interstitial and interstitialcy diffusion pathways. We propose that the essential features for forming an effective interstitial oxygen conductor are the availability of electrons and structural flexibility, enabling a sufficient accessible volume. This work provides a powerful approach for understanding and discovering new interstitial oxygen conductors.

Electrospun metal-organic framework materials derived bimetallic oxides as high-efficiency anodes for lithium-ion battery

Energy devices are receiving more and more attention, and this is especially true for lithium-ion batteries. Moreover, applying novel nanostructures in multicomponent systems is a very effective way to promote the development of energy storage systems. This study synthesizes a nitrogen-doped carbon nanofiber encapsulating MOF-derived bimetallic oxide nanomaterial by combining electrospinning and MOF materials. Nitrogen-doped carbon nanofibers are porous and highly conductive, providing structural stability, a practical pathway for lithium ion diffusion, and an essential channel for rapid charge transfer during cycling. The bimetallic oxides derived from the MOF materials provide sufficient space for fast reaction sites and mitigate volume expansion during cycling. When the composite material FNO@NCNFs is used as the anode material for lithium batteries, its reversible capacity is maintained at 1105.4 mAh g−1 after 100 cycles at a current density of 0.1 A g−1. Its capacity reaches 748.5 mAh g−1 after 900 cycles at a current density of 1 A g−1, and at the same time, it exhibits excellent cycling stability, with the coulombic efficiency remaining above 98 %. The material also exhibits a small ion transfer resistance and good rate performance. The structural design approach based on combining MOFs with electrospinning in this study will provide new insights into the design and development of materials for advanced energy storage applications.

Synthesis of Plasma-Reduced Graphene Oxide/Lithium Titanate Oxide Composite and Its Application as Lithium-Ion Capacitor Anode Material

A plasma-reduced graphene oxide/lithium titanate oxide (PrGO/LTO) composite is prepared as an anode material to enhance the performance of lithium-ion capacitors (LICs). The PrGO/LTO composite is synthesized by mixing graphene oxide (GO) and LTO, followed by a series of freeze-drying and plasma-treatment processes. PrGO forms a porous three-dimensional (3D) structure with a large surface area, effectively preventing the restacking of PrGO while covering LTO. The GO/LTO mixing ratio is controlled to optimize the final structure for LIC applications. In lithium-ion half-cell assembly, the PrGO/LTO-based anode with an 80% mixing ratio exhibits the highest specific capacity of 73.0 mAh g−1 at 20 C. This is attributed to the optimized ratio for achieving high energy density from LTO and high power density from PrGO. In a LIC full-cell comprising PrGO/LTO as the anode and activated carbon as the cathode, the energy and power densities at 1 A g−1 are 40.3 Wh kg−1 and 2000 W kg−1, respectively, with a specific capacitance of 36.3 F g−1 and capacitance retention of 94.1% after 2000 cycles. Its outstanding performance, obtained from incorporating 3D-structured PrGO with LTO at an optimized ratio, lowers the cell resistance and provides efficient lithium-ion diffusion pathways.

Examination of the use of binderless zeolite blend as backfill materials to enhance CO2 adsorption in coal mine working face

The release and accumulation of CO2 in the working face of the coal mine is a major safety concern and requires an effective means to avoid the incidence of the mine. This present study therefore sought to develop a self-CO2 adsorbing backfill (SCAB) material to remove CO2 from the working environment, and simultaneously mitigate the movements of the surrounding rock layers. SCAB was formulated using coal mine solid waste activated with an alkali activator, and binderless 4 A zeolite was embedded in the backfill body. The total CO2 adsorption capacity was investigated using a CO2 flow-through method under ambient pressure and temperature conditions. The adsorption plateau was found in stages II and III respecting the predetermined curing time and zeolite contents. The maximum adsorption capacity was 143.8 mg-CO2/g-SCAB, resulting in an increase of up to 82 % in UCS compared to reference samples. The underlying mechanism was discovered in morphological analyses.1) The well distribution of zeolite in the SCAB body provided as diffusive pathways and adsorption sites for CO2 after standard curing. 2) The adsorbed CO2 underwent a desorption stage when the CO2 concentration decreased and reacted to the cementitious matrix of the SCAB body. 3) More CaCO3 crystals were generated and filled in the micro spaces of the SCAB body, which contributed to an increase in compressive strength. This study developed an effective approach to remove CO2 gas from the working face of the coal mine during backfilling. Adsorbed CO2 improved the strength of the material, provided as a novel multi-function backfill mining for sustainable green coal mining technology.

The diffusion and desorption of tritium on Li2TiO3 (-133) surface from first-principles calculations

Li2TiO3 is one of the most promising solid breeder materials for nuclear fusion reactor. Diffusion on the surface is a vital step of the tritium release process. In this work, the diffusion behavior of tritium atoms on the (-133) surface and the desorption of T2 molecules from the (-133) surface are systematically investigated. Possible adsorption sites, local diffusion pathways, and their corresponding activation energies have been identified using first-principles calculations and the climbing image nudged elastic band (CI-NEB) method. The diffusivity and effective activation energy for tritium diffusion on the (-133) surface have been determined using kinetic Monte Carlo (KMC) simulations. The activation energy for T2 desorption from the (-133) surface has also been investigated. The effective activation energy for tritium diffusion on the (-133) surface is found to be 1.06 eV, whereas the activation energy for T2 molecule desorption is 1.46 eV. The (-133) surface exhibits a higher activation energy for tritium diffusion but a lower activation energy for T2 desorption compared to the (001) surface.

Opportunity for valorization of pulping by-product in production high performance sustaining release lignin-based gel

This study focuses on optimizing the pulping by-product to produce effective hydrogels for controlling the release of salicylic acid (SA). In this regard, two routes are achieved: the first involves preparing black liquor (BL) composite hydrogels with various polymer macromolecules [polyacrylamide (PAM), polyvinyl alcohol (PVA), and chitosan (Cs), and the second involves carboxymethylation of BL and grafting with acrylamide. Hydrogels are evaluated using spectral analysis (ATR-FTIR), thermal analysis (TGA and DTG), and swelling measures. Encapsulation, release profile, SA release kinetics, as well as ATR-FTIR and SEM measurements, were used to evaluate the behavior of loaded hydrogels. According to the results, grafted carboxymethylated BL-gel had the maximum SA release (98.7 %), followed by PAM-BL (51.7 %) and PAM/PVA-BL (43.1 %). Over a 48-hour period, the hydrogels demonstrated a prolonged SA release pattern. The Ritger-Peppas and Higuchi models fitted to all examined hydrogels showed that SA release followed both Fickian and non-Fickian diffusion pathways.