摘要：In pursuit of low-cost direct formic acid fuel cells,tungsten carbide(WC)supported Pd catalyst is considered as an ideal candidate for efficient decomposition of formic acid due to low Pd utilization and excellent ***,different adsorption configurations and active sites of the intermediates,involved in the HCOOH decomposition,on WC(0001)-supported Pd monolayer(Pd/WC(0001))surface investigated by using density functional *** results reveal that trans-HCOOH,HCOO,cis-COOH,trans-COOH,HCO,CO,H2 O,OH and H exhibit chemisorption on Pd/WC(0001)surface,whereas cis-HCOOH and CO2 exhibit weak interactions with Pd/WC(0001)*** addition,the minimum energy pathways of HCOOH decomposition are analyzed to generate CO and CO2 due to the fracture of C–H,H–O and C–O *** adsorbed HCOOH,HCOO,mH COO,cis-COOH and trans-COOH configurations exhibit dissociation rather than *** formation occurs through the decomposition of cis-COOH,trans-COOH and HCO,whereas the CO2 formation happens due to the decomposition of *** is found that the most favorable pathway for HCOOH decomposition on Pd/WC(0001)surface is HCOOH→HCOO→CO2,where the formation of CO2 from HCOO dehydrogenation determines the reaction ***,CO2 is the most dominant product of HCOOH decomposition on Pd/WC(0001)*** presence of WC,as monolayer Pd carrier,does not alter the catalytic behavior of Pd and significantly reduces the Pd utilization.

摘要：A series of new benzimidazole derivatives were designed and *** chemical structures were testified by 1 H NMR,infrared spectroscopy(IR),mass spectrography(MS),and elemental *** potent antiviral properties indicated the prospect of new *** 13,16,18,19,21,22,and 23 were identified as novel antivirus with much better selective activity and inhibitory activity than the comparable ribavirin against Coxsackie virus B_(3) in VERO cells.

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：对绿色化学化工的定义、原则、绿色度的定量化以及绿色化学研究中出现的“绿色非绿”等基本问题的发展及研究进展进行了综述。在此基础上,对绿色化学的基本原则是否需要做必要的补充、绿色化学是否应该单独成为一门学科,以及如何更加有效地定量描述和评价产品的绿色度(绿色化学)和制造过程的绿色度(绿色化工)等基本问题进行了探索和研究。研究结果认为:绿色化学的十二原则仍然是今后绿色化学化工研究的指导原则,但应增加设计并制备可回收并反复使用的物质,如催化剂、手性试剂等,以及使用过程强化及集成方法,改进原有化工工艺,以提高生产效率和减少能耗等两条原则;绿色化学应该成为一门独立的学科而加以深入的研究和发展;绿色化学中的绿色度是可以量化的,但要根据不同的目标选择合适的评价参数和方法;同时要特别注意研究和克服离子液体等绿色化学研究中出现的“绿色非绿”问题。

摘要：采用量化计算和分子模拟方法,设计、合成了9种不同结构的氯化金属卟啉铁催化剂,并对其前线轨道能量进行了计算,将计算结果与其催化氧气液相氧化对硝基甲苯制取对硝基苯甲酸反应的活性数据相结合,研究了不同结构的五配位金属卟啉铁催化剂的微观结构(EHOMO和ΔEL-H)与催化活性(产物收率)之间的关系,建立了相应的定量构效关系(QSAR)式.经统计检验量检验,发现五配位金属铁卟啉的EHOMO对催化活性的影响大于ΔEL-H对催化活性的影响.根据拟合的定量关系,对环外取代基为甲基的2种五配位金属铁卟啉催化剂的活性进行了预测,并经实验验证,证明所预测的活性与实测的活性相符.

摘要：作为金属卟啉类化合物的一个重要类别,A3B型卟啉化合物具有独特的物理、化学、光电及结构特性。本文综述了国内外有关该类化合物的合成方法及在仿生催化应用领域的最新研究成果,系统地介绍了混醛法(Little法和Lindsey法)、"2+2"合成法、线性四烷基吡咯合成法、卟啉中位修饰法和微波合成法。重点阐述了具有独特结构的A3B型卟啉类仿生催化剂——B-链衍生化催化剂、固载A3B型金属卟啉催化剂、A3B型金属卟啉二聚体催化剂、Pacman型双核金属卟啉催化剂及Hangman型金属卟啉催化剂在仿生催化领域中的应用,希望能为卟啉研究者设计、合成更优良的卟啉类催化剂提供参考。未来卟啉仿生催化的主要目标在于合成性能更加优良的卟啉,并应用于大规模工业生产中,在温和条件下实现较高的转化数和选择性。