Molecular fingerprint and machine learning to accelerate design of high-performance homochiral metal–organic frameworks

Computational screening was employed to calculate the enantioseparation capabilities of 45 functionalized homochiral metal–organic frameworks (FHMOFs), and machine learning (ML) and molecular fingerprint (MF) techniques were used to find new FHMOFs with high performance. With increasing temperature, the enantioselectivities for (R,S)-1,3-dimethyl-1,2-propadiene are improved. The “glove effect” in the chiral pockets was proposed to explain the correlations between the steric effect of functional groups and performance of FHMOFs. Moreover, the neighborhood component analysis and RDKit/MACCS MFs show the highest predictive effect on enantioselectivities among the four ML classification algorithms with nine MFs that were tested. Based on the importance of MF, 85 new FHMOFs were designed, and a newly designed FHMOF, NO₂-NHOH-FHMOF, with high similarity to the optimal MFs achieved improved chiral separation performance, with enantioselectivities of 85%. The design principles and new chiral pockets obtained by ML and MFs could facilitate the development of new materials for chiral separation.     

Ir-Pt/C composite with high metal loading as a high-performance anti-reversal anode catalyst for proton exchange membrane fuel cells

Voltage reversal induced by hydrogen starvation can severely corrode the anode catalyst support and deteriorate the performance of proton exchange membrane fuel cells. A material-based strategy is the inclusion of an oxygen evolution reaction catalyst (e.g., IrO₂) in the anode to promote water electrolysis over harmful carbon corrosion. In this work, an Ir-Pt/C composite catalyst with high metal loading is prepared. The membrane-electrode-assembly (MEA) with 80 wt% Ir-Pt(1:2)/C shows a first reversal time (FRT) of up to 20 hours, which is about ten times that of MEA with 50 wt% Ir-Pt(1:2)/C does. Furthermore, the MEA with 80 wt% Ir-Pt(1:2)/C exhibits a minimum cell voltage loss of 6 mV@1 A/cm² when the FRT is terminated in 2 hours, in which the MEA with 50 wt% Ir-Pt(1:2)/C exhibits a voltage loss of 105 mV@1 A/cm². Further physicochemical and electrochemical characterizations demonstrate that the destruction of anode catalyst layer caused by the voltage reversal process is alleviated by the use of the composite catalyst with high metal loading. Hence, our results reveal that the combination of OER catalyst on the Pt/C with high metal loading is a promising approach to alleviate the degradation of anode catalyst layer during the voltage reversal process for PEMFCs.     

Direct high-purity hydrogen production from ammonia by using a membrane reactor combining V-10mol%Fe hydrogen permeable alloy membrane with Ru/Cs2O/Pr6O11 ammonia decomposition catalyst

The hydrogen production capabilities of the membrane reactor combining V-10 mol%Fe hydrogen permeable alloy membrane with Ru/Cs₂O/Pr₆O₁₁ ammonia decomposition catalyst are studied. The ammonia conversion is improved by 1.7 times compared to the Ru/Cs₂O/Pr₆O₁₁ catalyst alone by removing the produced hydrogen through the V-10mol%Fe alloy membrane during the ammonia decomposition. 79% of the hydrogen atoms contained in the ammonia gas are extracted directly as high-purity hydrogen gas. Both the Ru/Cs₂O/Pr₆O₁₁ catalyst and the V-10 mol% Fe alloy membrane are highly durable, and the initial performance of the hydrogen separation rate lasts for more than 3000 h. The produced hydrogen gas conforms to ISO 14687–2:2019 Grade D for fuel cell vehicles because the ammonia and nitrogen concentrations are less than 0.1 ppm and 100 ppm, respectively.     

异种铁素体耐热钢接头界面组织及其影响

综述了铁素体与铁素体异种金属焊缝（dissimilar metal welds，DMWs）接头界面组织及其影响。结果表明，在焊后热处理或运行温度下的铁素体钢DMWs接头的不均匀界面组织中，通常会形成脱碳层和增碳层。在铁素体钢DMWs焊接接头界面组织影响因素中，焊缝金属的化学成分有重要影响；焊后热处理规范（温度和时间）、工作温度下运行时间的影响较为突出；焊接工艺参数的影响亦不可忽略。异种钢接头界面处近缝区裂纹的产生，以及接头的蠕变强度随Larson Miller 参数增大而下降等不利影响，均为异种钢界面碳迁移行为所导致。焊缝成分控制法是接头界面组织控制或改善的必要条件，而脱碳层部位转移法能有效防止裂纹发生，亦是接头安全运行的重要工艺措施之一。     

Boosting the hydrogenation activity of dibenzyltoluene catalyzed by Mg-based metal hydrides

Hydrogenation of dibenzyltoluene (DBT) is of great significance for the application in liquid organic hydrogen carriers (LOHCs). We successfully develop Mg-based metal hydrides (Mg₂NiH₄, MgH₂, and LaH₃) reactive ball-milling for the hydrogenation of DBT. Mg-based metal hydrides milled with 500 min exhibit the best catalytic activity, the hydrogen uptake of DBT can reach 4.63 wt% at the first 4 h and finally achieve 5.70 wt% through 20 h, which is the first time to use hydrogen storage material as a catalyst for the hydrogenation of DBT. The excellent catalytic hydrogenation performance of Mg-based metal hydrides mostly originates from numerous catalytic activity centers formed at the surfaces of Mg₂NiH₄ nanoparticles in the MgH₂ matrix. Inspired by this mechanism, more general metal hydrides can be explored for catalyzing the hydrogenation of LOHCs. The new application of Mg-based metal hydrides is beneficial to developing efficient LOHC based hydrogen storage systems and offers novel insights to hydride-based catalysts.     

Hierarchical porous transition metal oxide nanosheets templated from waste bagasse: General synthesis and Li/Na storage performance

As a promising anode candidate, hierarchical porous transition metal oxide nanosheets (TMO-NSs) have attracted significant interest due to their various advantages of abundant active sites, high specific capacity and shortened ion/electrons transport pathways. Although the TMO-NSs have been developed in the past decades, the previous synthesis strategies have some drawbacks such as high cost, complex synthesis techniques, and the requirement of special instruments. Herein, we develop a generalized and facile biomorphic method to synthesize various controllable hierarchical porous TMO-NSs by using waste bagasse as biotemplate. Furthermore, the porosity and pore size of as-prepared hierarchical porous TMO-NSs can be adjusted by changing the precursor solution concentration. Novel hierarchical porous TMO-NSs have been successfully prepared for many ternary or binary TMO, such as NiFe₂O₄, ZnFe₂O₄, ZnMn₂O₄, NiO and ZnO. Owing to their unique nanostructure, as-synthesized hierarchical porous TMO-NSs show an excellent electrochemical performance when used as anode for Li/Na-ion batteries. We believe that various hierarchical porous TMO-NSs available from the green, economical and convenient biomorphic strategy may lead to further developments in research and application on TMO-NSs materials.     

Nanocellulose-based reusable liquid metal printed electronics fabricated by evaporation-induced transfer printing

Reusable electronics have received widespread attention and are urgently needed. Here, nanocellulosebased liquid metal(NC-LM) printed circuit has been fabricated by the evaporation-induced transfer printing technology. In this way, the liquid metal pattern is embedded into the nanocellulose membrane, which is beneficial for the stability of the circuit during use. Besides, the NC-LM circuit is ultrathin with just tens of microns. In particular, the finished product is environmentally friendly because it can be completely dissolved by water, and both the liquid metal ink and the nanocellulose membrane can be easily recollected and reused, thereby reducing waste and pollution to the environment. Several examples of flexible circuits have been designed to evaluate their performance. The mechanism of evaporation-induced transfer printing technology involves the deposition, aggregation, and coverage tightly of the nanosized cellulose fibrils as the water evaporated. This study provides an economical and environmentally friendly way for the fabrication of renewable flexible electronics.     

Numerical study on the loss of fast ions produced by minority ion cyclotron resonance heating in EAST

The classical prompt loss of fast ions produced by minority ion cyclotron resonance heating(ICRH)is studied by a guiding center orbit following code in the Experimental Advanced Superconducting Tokamak(EAST).It is found that the loss of fast ions produced by ICRH mainly appears in both ends of the resonance layer,while the loss of fast ions in the middle resonance layer is very small.The dominant fast loss comes from trapped ions,rather than from passing ions.Controlling the location of resonance layer at the plasma core may be more beneficial to the EAST tokamak ICRH.In addition,the loss distribution of fast ions is studied.The results show that the fast ions are mainly lost near the midplane in the poloidal direction,but almost uniformly in the toroidal direction.Moreover,we investigate the dependence of fast ion loss on the ICRH power.The simulation results show that the loss fraction of fast ions in both ends of the resonance region increases with the ion cyclotron range of frequencies(ICRF)power,but barely affects the loss of fast ions in the middle region.     

In vitro and in vivo degradability,biocompatibility and antimicrobial characteristics of Cu added iron-manganese alloy

In recent years,iron(Fe)based degradable metal is explored as an alternative to permanent fracture fixation devices.In the present work,copper(Cu)is added in Fe-Mn system to enhance the degradation rate and antimicrobial properties.Fe-Mn-xCu(x=0.9,5 and 10 wt.％)alloys are prepared by the melting-casting-forging route.XRD analysis confirms austenite phase stabilization due to the presence of Mn and Cu.As predicted by Thermo-Calc calculations,Cu rich phase precipitations are noticed along the austen-ite grain boundaries.Degradation behaviours of Cu added Fe-Mn alloys are investigated through static immersion and electrochemical polarization where enhanced degradation is found for higher Cu added alloys.When challenged against E.Coli bacteria,the Fe-Mn-Cu alloy media extract shows a significant bac-tericidal effect compare to the base alloy.In vitro cytocompatibility studies,as determined using MG63 and MC3T3-E1 cell lines,indicate increased cell density as a function of time for all the alloys.When implanted in rabbit femur,the newly developed alloy does not show any kind of tissue necrosis around the implants.Better osteogenesis and higher new bone formation are observed with Fe-Mn-10Cu alloy as evident from micro-computed tomography(μ-CT)and fluorochrome labelling.