Li decorated heteroborospherene C4B32 as high capacity and reversible hydrogen storage media: A DFT study

In this work, adsorption of H₂ molecules on heteroborospherene C_2v C₄B₃₂ decorated by alkali atoms (Li) is studied by density functional theory calculations. The interaction between Li atoms and C₄B₃₂ is found to be strong, so that it prevents agglomeration of the former. An introduced hydrogen molecule tilts toward the Li atoms and is stably adsorbed on C₄B₃₂. It is obtained that Li₄C₄B₃₂ can store up to 12H₂ molecules with hydrogen uptake capacity of 5.425 wt% and average adsorption energy of ?0.240 eV per H₂. Dynamics simulation results show that 6H₂ molecules can be successfully released at 300 K. Obtained results demonstrate that Li decorated C₄B₃₂ is a promising material for reversible hydrogen storage.     

Dynamic simulation of hydrogen-based off-grid zero energy buildings with hydrogen storage considering Fanger model thermal comfort

In this study, some locations with different climates, off-grid zero energy buildings with hydrogen energy storage systems are designed, and transient analysis is conducted. These considered buildings supply their electricity consumption without using the electrical grid and PV panels or wind turbines. Also, they supply thermal comfort to occupants by using a vapor compression chiller and humidifier. Domestic hot water of occupants is supplied using solar collectors. For analyzing building's performance and objectives achievement, TRNSYS software is used. Also, for evaluating occupant thermal comfort, the Fanger model is used. The considered building is a one-story building with a 150 m² area. Four occupants are considered. Both of them are seated at rest, and another is seated with light working such as typing. Using the Fanger model equation and MATLAB software, the thermal comfort of occupants is determined. For domestic hot water consumption, verified profiles that vary during 24 h of the day are considered. Achieved results show that for humid and cold cities, PV panels with an area of 73 and 76 m² can be supplied the required electricity of considered building with four occupants and battery state of charge is higher than 50% and 10%, respectively. Moreover, with a suitable air conditioner system, the predicted percentage of dissatisfied (PPD) can be lower than 12% and 8% for humid and cold cities. Therefore, the building can be converted to a zero-energy building using its rooftop area.     

(1-x)Bi0.5Na0.47Li0.03TiO3-xNaNbO3 lead-free ceramics with superior energy storage performances and good temperature stability

Dielectric capacitors show great potential in superior energy storage devices. However, the energy density of these capacitors is still inadequate to meet the requirement of energy storage applications. In this study, the Bi_0.5Na_0.47Li_0.03TiO₃-xNaNbO₃ (BNLT-xNN) ceramics were prepared via conventional solid-phase reaction. Results showed that NN can efficaciously enhance the breakdown strength (E_b) and the relaxation behavior of the BNLT ceramic because of the broken ferroelectric long-range order. When x = 0.3, the maximum E_b reached 350 kV/cm, at which the 0.7BNLT-0.3NN ceramic exhibited the high recoverable energy storage density (W_rec) of 4.83 J/cm³ and great efficiency (η) of 78.9%. The ceramic demonstrated good temperature stability at 20 °C-160 °C and excellent fatigue resistance. Additionally, the 0.7BNLT-0.3NN ceramic presented high power density (P_D; ～77.58 MW/cm³), large current density (C_D; ～861.99 A/cm²), and quite short discharge time (t_0.9; ～0.090 μs). These results indicated that the 0.7BNLT-0.3NN material has excellent energy storage properties and various application prospects.     

Enhanced hydrogen desorption kinetics and cycle durability of amorphous TiMgVNi3-doped MgH2

MgH₂ is considered as a promising hydrogen storage material for on-board applications. In order to improve hydrogen storage properties of MgH₂, the amorphous TiMgVNi₃-doped MgH₂ is prepared by ball milling under hydrogen atmosphere. It is found that the catalytic (Ti,V)H₂ and Mg₂NiH₄ nanoparticles are in situ formed after activation. As a result, the amorphous TiMgVNi₃-doped MgH₂ exhibits enhanced dehydrogenation kinetics (the activation energy for hydrogen desorption is 94.4 kJ mol^?1 H₂) and superior cycle durability (the capacity retention rate is up to 92% after 50 cycles). These results demonstrate that the in situ formation of highly dispersed catalytic nanoparticles from an amorphous phase is an effective pathway to enhance hydrogen storage properties of MgH₂.     

南水北调中线总干渠藻类的生态调度

南水北调中线总干渠无在线调蓄水库,对藻类生态调度过程中出现的问题开展生态调度实现策略和实施方式研究。主要实现策略包括:划定自身的调蓄区,隔离生态调度对下游的影响;采用高效的渠池运行方式,减少生态调度时蓄量的反复调整;综合考虑安全、快速、平稳等需求,设定生态调度实施进程和方式。具体实施方式包括:将总干渠划分为流速调控区、调蓄区和正常运行区,分别实施等体积、控制蓄量和闸前常水位方式运行;将生态调度过程划分为充水阶段和泄水阶段,基于流速调控目标值、持续时长和水位降幅约束条件,确定各阶段时长和各分区的闸门群调控方案等。基于2018年3月输水工况,采用明渠一维非恒定流模型,仿真总干渠上游15个渠池的藻类生态调度过程。结果表明,生态调度可在3.5 d内完成,各渠池的平均流速由0.48 m/s增至0.93 m/s,持续时间超过2 h。在整个生态调度过程中,水位变化平稳,水位变幅符合安全阈值要求,下游渠道的正常运行未受生态调度明显影响。     

Experimental and numerical investigations on the heat production and thermal storage characteristics of rapid preparation amorphous powder activated coke

The heat production and thermal storage characteristics of rapid-preparation amorphous powder activated coke (RAC) were investigated. RAC was prepared by using a drop-tube reactor system. The natural oxidation characteristics of RAC were studied through combined TG–FTIR analysis and temperature-programmed experiment. Experimental results showed that CO and CO₂ were the main oxidation products of RAC in air, and that the oxidation reaction was in accordance with the Arrhenius equation and law of mass action. Thermal storage characteristics were studied through computational fluid dynamics simulation. The maximum excess temperature θ_max increases linearly with the increase of the initial temperature. The concentration fields of the products show that CO₂ is mainly concentrated in the upper part of the coke bin, and the CO generated by CO₂ at high temperature is mainly concentrated in the central part of the coke bin.     

Firs-principles investigation of ZrCo and its hydrides

The electronic structures of Zr₈Co₈ and its hydrides have been systematically investigated using the first-principles calculation based on density functional theory. Additionally, the influence of the Ti and Hf doping on the atomic bonding properties of Zr₈Co₈ and its hydrides (Zr₇HfCo₈, Zr₇HfCo₈H, Zr₁₆Co₁₅HfH₄₈, Zr₇TiCo₈, Zr₇TiCo₈H, and Zr₁₆Co₁₅TiH₄₈ compounds) were also studied to provide new insights into the hydrogenation of Zr₈Co₈. The Ti and Hf atoms were occupied the Zr position in the ZrCo alloy, while they were occupied the Co position in the Zr₁₆Co₁₆H₄₈ system. Ti and Hf doping could achieve the purpose of anti-disproportionation. Ti and Hf could weak the Zr–Co bond for the improvement of the hydrogenation performance of Zr₈Co₈, and the covalence of the Co–H bond was higher than that of the Zr–H bond. The existence of a Co–H covalent bond in the crystal is conducive to the hydrogen absorption of Zr₈Co₈ to form Zr₁₆Co₁₆H₄₈. Inhibition of Co–H interaction during Zr₈Co₈ hydrogenation can accelerate the formation of Zr₈Co₈H for the improvement of its hydrogenation performance.     

Hydrogen wettability in carbonate reservoirs: Implication for underground hydrogen storage from geochemical perspective

Hydrogen has been considered as a promising renewable source to replace fossil fuels to meet energy demand and achieve net-zero carbon emission target. Underground hydrogen storage attracts more interest as it shows potential to store hydrogen at large-scale safely and economically. Meanwhile, wettability is one of the most important formation parameters which can affect hydrogen injection rate, reproduction efficiency and storage capacity. However, current knowledge is still very limited on how fluid-rock interactions affect formation wettability at in-situ conditions. In this study, we thus performed geochemical modelling to interpret our previous brine contact angle measurements of H₂-brine-calcite system. The calcite surface potential at various temperatures, pressures and salinities was calculated to predict disjoining pressure. Moreover, the surface species concentrations of calcite and organic stearic acid were estimated to characterize calcite-organic acid electrostatic attractions and thus hydrogen wettability. The results of the study showed that increasing temperature increases the disjoining pressure on calcite surface, which intensifies the repulsion force of H₂ against calcite and increases the hydrophilicity. Increasing salinity decreases the disjoining pressure, leading to more H₂-wet and contact angle increment. Besides, increasing stearic acid concentration remarkably strengthens the adhesion force between calcite and organic acid, which leads to more hydrophobic and H₂-wet. In general, the results from geochemical modelling are consistent with experimental observations that decreasing temperature and increasing salinity and organic acid concentration increase water contact angle. This work also demonstrates the importance of involving geochemical modelling on H₂ wettability assessment during underground hydrogen storage.     

Effects of four multi-compound freezing medium on the quality of red drum (Sciaenops ocellatus) during frozen storage

Taking air freezing (AF) as the reference, the effects of four types of multi-compound freezing medium for cryogenic liquid quick-freezing (immersion freezing, IF) on the freezing rate, quality and myofibrillar protein (MP) denaturation of red drum (Sciaenops ocellatus) fillets during frozen storage (−18°C) from days 0 to 90 were studied. Samples were gathered on days 0, 15, 30, 45, 60 and 90 for analysis. The results showed that IF groups (IF-1: 20% ethanol, 30% propylene glycol, 10% sodium chloride aqueous solution; IF-2: 20% ethanol, 20% propylene glycol, 10% glycerol, 10% sodium chloride aqueous solution; IF-3: 20% ethanol, 20% propylene glycol, 10% polyethylene glycol, 10% sodium chloride aqueous solution; IF-4: 20% ethanol, 20% propylene glycol, 5% glycerol, 5% polyethylene glycol, 10% sodium chloride aqueous solution) significantly shortened the time to cross the formation zone of maximum ice crystals while the freezing rate was 6.13 times higher than the AF group after adding 30% propylene glycol as the freezing medium. Furthermore, compared with the AF group, the IF groups significantly reduced losses in the water-holding capacity, the myofibrillar fragmentation index, microstructure damage, texture characteristics, drip loss and water migration (P < 0.05). In addition, the MP of IF groups had higher maximum transition temperatures (T_max1 and T_max2), total sulfhydryl content, Ca²⁺-ATPase activity and relative α-helix content compared with the AF group. In conclusion, IF could significantly increase the freezing rate of red drum fillets, and slow down quality deterioration and denaturation of MP during frozen storage for 90 days (−18°C). In particular, IF-2 (20% ethanol, 20% propylene glycol, 10% glycerol, 10% sodium chloride aqueous solution) was found to be more suitable for the immersion freezing of marine fish among the four multi-compound freezing medium.