摘要：In this work, the intra-EDA method, which is a recently developed energy decomposition analysis scheme for intramolecular non-covalent interaction is extended from gas phase to solvated environment. It is the first analysis scheme that performs analysis for intramolecular interaction in solution. By fragmentation scheme, a molecule is divided into intramolecular interacting fragments and environmental fragments via single bond homolysis breaking. The solvent effect is taken into account by implicit solvation model. Intramolecular interaction free energy is estimated as the separated treatment of inter-fragment interactions in dielectric environment. The analysis results highlight the importance of solvent effects to intramolecular non-covalent interaction.

摘要：A series of zwitterionic‐type quaternary ammoniums(ZTQAs)with varying lengths of alkyl chains combined with KI were synthesized and considered as catalysts for the coupling reaction of CO2 and various terminal *** prolonged alkyl chain of ZTQAs exhibited temperature‐responsive self‐separation in propylene carbonate(PC).The interaction between ZTQAs and KI was confirmed by X‐ray photoelectron spectroscopy and quantum chemical *** interaction strengthened the nucleophilicity of the I?ion,favoring the catalytic *** 3‐(dimethyltetradecylammonium)propane sulfonate(DTPS)/KI showed an excellent yield of PC(95.1%)at 125°C,1.5 MPa,and 1 mol%loading of *** precipitate formed spontaneously from the catalytic system,providing high catalytic activity of the homogeneous catalyst,as well as easy recovery of the heterogeneous catalyst.

摘要：Seeking catalysts with high electrocatalytic activity for ambient-condition N2 reduction reaction (NRR) remains an ongoing challenge due to the chemical inertness of ***,defect-rich WS2 nanosheets (WS2-x) were designed as an efficient electrocatalyst for NRR,which were prepared via vulcanizing the oxygen-vacancy-rich tungsten oxide in a vacuum *** sulfur defects were conducive to the adsorption and activation of *** neutral electrolyte of 0.1 mol L^(-1)Na2SO_(4) at-0.60 V *** hydrogen electrode,such WS2-xoffered a high Faradaic efficiency of 12.1%with a NH3generation rate of 16.38μg h-1mg-1cat..

摘要：The development of highly active and stable reversible oxygen electrocatalysts is crucial for improving the efficiency of metal‐air battery ***,an efficient liquid exfoliation strategy was designed for producing silk‐like FeS2/NiS2 hybrid nanocrystals with enhanced reversible oxygen catalytic performance that displayed excellent properties for Zn‐air *** of the unique silk‐like morphology and interface nanocrystal structure,they can catalyze the oxygen evolution reaction(OER)efficiently with a low overpotential of 233 mV at j=10 mA cm?*** is an improvement from the recently reported catalysts in 1.0 M ***,the oxygen reduction reaction(ORR)activity of the silk‐like FeS2/NiS2 hybrid nanocrystals showed an onset potential of 911 mV and a half‐wave potential of 640 *** addition,the reversible oxygen electrode activity of the silk‐like FeS2/NiS2 hybrid nanocrystals was calculated to be 0.823 V,based on the potential of the OER and ***,the homemade rechargeable Zn‐air batteries using FeS2/NiS2 hybrid nanocrystals as the air‐cathode displayed a high open‐circuit voltage of 1.25 V for more than 17 h and an excellent rechargeable performance for 25 *** solid Zn‐air batteries exhibited an excellent rechargeable performance for 15 *** study provided a new method for designing interface nanocrystals with a unique morphology for efficient multifunctional electrocatalysts in electrochemical reactions and renewable energy devices.

摘要：Microwave assisted-semi bionic extraction (MASBE) process for lignans from Fructus Forsythiae was studied. The influences of solvent pH value, microwave power, dosage of solvent and irradiation time were investigated. Optimum extracting parameters were determined by orthogonal experiments as follows: pH value of solvent at first extraction is 5.5-6.0, that at the second extraction is 7-8; microwave power is 700 W; mass ratio of Fructus Forsythiae to water is 1-12; irradiation time is 10 min, and extracting times is two. Under these optimal conditions, the yield of lignans reaches 0.364%. Compared with the conventional extraction methods, the MASBE process has the advantages of high extraction rate, high extraction selectivity.

摘要：The electrochemical CO_(2)reduction reaction(CO_(2)RR)to yield high-value added fuels and chemicals provides a promising approach towards global carbon *** endeavors have been devoted to the exploration of high-efficiency catalyst with rapid reaction kinetics,low energy input,and high *** addition to the maximum metal atomic utilization and unique catalytic performance of single-atom catalyst(SAC),dual-atomic-site catalysts(DASCs)offer more sophisticated and tunable atomic structure through the modulations of another adjacent metal atom,which can bring new opportunities for CO_(2)RR as a deeper extension of SACs and have recently aroused surging *** this review,we highlight the recent advances on DASCs for enhancing CO_(2)***,the classification,synthesis,and identification of DASCs are provided according to the geometric structure and electronic configuration of dual-atomic active ***,the catalytic applications of DASCs in CO_(2)RR are categorized based on marriage-type,hetero-nuclear,and homo-nuclear dual-atomic ***,the structure-activity relationship of DASCs in CO_(2)RR is elaborately summarized through systematically analyzing the reaction pathways and the atom ***,the opportunities and challenges are proposed for inspiring the design of future DASCs with high structural accuracy and high CO_(2)RR activity and selectivity.

摘要：The rate-determining process for sodium storage in TiO2 is greatly depending on charge transfer happening in the electrode materials owing to its inferior diffusion coefficient and electronic *** from reducing the diffusion distance of ion/electron,the increasement of ionic/electronic mobility in the crystal lattice is also very important for charge ***,an oxygen vacancy(OV)engineering assisted in high-content anion(S/Se/P)doping strategy to enhance charge transfer kinetics for ultrafast sodium-storage performance is *** calculations indicate that OV-engineering evokes spontaneous S doping into the TiO2 phase and achieves high dopant concentration to bring about impurity state electron donor and electronic delocalization over S occupied sites,which can largely reduce the migration barrier of Na+.To realize the speculation,high-content anion doped anatase TiO2/C composites(9.82 at%for S in A-TiO2–x-S/C)are elaborately *** optimized A-TiO2–x-S/C anode exhibits extraordinarily high-rate capability with 209.6 mAh g-1at 5000 mA *** assembled sodium ion capacitors deliver an ultrahigh energy density of 150.1 Wh kg-1at a power density of 150 W kg-1when applied as anode *** work provides a new strategy to realize high content anion doping concentration,and enhances the charge transfer kinetics for TiO2,which delivers an efficient approach for the design of electrode materials with fast kinetic.

摘要：Photocatalytic CO_(2)reduction to sustainably product of fuels is a potential route to achieve clean energy ***,the sluggish charge transport dynamics and poor CO_(2)activation performance result in a low CO_(2)conversion ***,we develop a multidimensional In_(2)O_(3)/In_(2)S_(3)(IO/IS)heterojunction with abundant lattice distortion structure and high concentration of oxygen *** close contact interfaces between the junction of the two phases ensure undisturbed transmission of electrons with high‐*** increased free electron concentration promotes the adsorption and activation of CO2 on the catalyst surface,leaving the key intermediate*COOH at a lower energy *** perfect combination of the band matching oxide and sulfide effectively reduces the internal energy barrier of the CO2 reduction ***,the lattice distortion structure not only provides additional active sites,but also optimizes the kinetics of the reaction through microstructural ***,the optimal IO/IS heterojunction exhibits superior CO_(2)reduction performance with CO evolution rate of 12.22μmol g^(−1)h^(−1),achieving about 4 times compared to that of In_(2)O_(3)and In2S3,*** work emphasizes the importance of tight interfaces of heterojunction in improving the performance of CO_(2)photoreduction,and provides an effective strategy for construction of heterojunction photocatalysts.

摘要：In this paper, we reported a solvothermal method for the synthesis of octahedral Pt-Cu bimetallic alloy nanocrystals （NCs） with tunable composition. Inspired by the result from our previous exploration on octahedral Pt-Cu alloy NCs that Cu contents can be tuned from 10 % to 50 %, we further tuned the Cu portion from 50 % to 75 % by simply introducing n-butylamine in the reaction system. It is believed that n-butylamine plays a key role in breaking through a thermodynamic constraint in the formation of Pt-Cu alloy nanocrystals （NCs）. The synergistic effect of underpotential deposition-like Cu reduction and the different complexion abilities of amine group of n-butylamine with two metal species effectively tuned the reduction kinetics, by which each reduced Pt atom is able to catalyze reduction of more Cu atoms and be fully covered with 12 Cu atoms in the Pt-Cu alloy crystal, while Cu precursor is not able to be reduced solely and bind solely with Cu atoms, resulting in the successful tuning of Cu composition from 50 % to 75 %. In addition, we investigated the electro-catalytic activity of Pt-Cu bimetallic alloy NCs with different composition in electro-oxidation of methanol. The as-prepared PtCu3 NCs exhibit excellent electro-catalytic performance and stability in comparison with commercial Pt black and other compositional Pt-Cu alloy NCs.

摘要：A convenient,expeditious,and high-efficiency protocol for the transformation of alcohols into esters using a Co-modified N-doped mesoporous carbon material（Co-N/m-C）as the catalyst is *** catalyst was prepared through direct pyrolysis of a macromolecular *** catalyst prepared using a pyrolysis temperature of 900°C（labeled Co-N/m-C-900） exhibited the best *** strong coordination between the ultra-dispersed cobalt species and the pyridine nitrogen as well as the large area of the mesoporous surface resulted in a high turnover frequencymethyl *** value is much higher than those of state-of-the-art transition-metal-based nanocatalysts reported in the ***,the catalyst exhibited general applicability to various structurally diverse alcohols,including benzylic,allylic,and heterocyclic alcohols,achieving the target esters in high *** addition,a preliminary evaluation revealed that Co-N/m-C-900 can be used six times without significant activity *** general,the process was rapid,simple,and cost-effective.