简介：Formicacidphotodegradationisoneofthemostimportantreactionsinorganicpollutioncontrol,andhelpstoimprovethehydrogengenerationefficiencyintitaniumdioxidecatalyzedwaterphotodecomposition.BasedondensityfunctionaltheoryandReaxFFmoleculardynamics,theadsorption,diffusionandactivationofformicacidonthedifferentanataseTiO2（101）,（001）,（010）surfacesareinvestigated.TheresultshowsthattheadsorptionofCOOHonanataseTiO2surfaceshrinkstheenergygapbetweenthedehydrogenationintermediateCOOHandHCOO.OntheanataseTiO2（101）surface,theformicacidbreakstheO–Hbondatthefirststepwithactivationenergy0.24eV,andtheconsequentbreakofα-Hbecomemucheasierwithactivationenergy0.77eV.Thedissociationofα-HisthedeterminationstepoftheHCOOHdecomposition.

简介：Consideringenergyshortage,largemoleculesincorncobandeasyseparationofsolidcatalysts,nanooxidesareusedtotransformcorncobintousefulchemicals.Becauseofthemicrocrystals,nanooxidesofferenoughaccessiblesitesforcellulose,hemicelluloseandmonosaccharidefromcorncobhydrolysisandoxidant.Chemicalconversionofcorncobtoorganicacidsisinvestigatedovernanoceria,alumina,titaniaandzirconiaundervariousatmospheres.Liquidproductsaremainlyformicandaceticacids.Asmallamountofothercompounds,suchasD-xylose,D-glucose,arabinoseandxylitolarealsodetectedsimultaneously.Theyieldoforganicacidsreaches25%–29%overthenanooxideofceria,zirconiaandaluminawith3hreactiontimeunder453Kand1.2MPaO2.Theuniqueandfastconversionofcorncobisdirectlyapproachedoverthenanooxides.Theresultsarecomparativetothoseofbiofermentationandofferanalternativemethodinchemicallycatalyticconversionofcorncobtousefulchemicalsinaone-potchemicalprocess.

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简介：氢蚁的酸的结合的相互作用--，甲醛--，formylfluoride-nitrosyl氢化物建筑群被密度调查功能的理论(DFT)和与6-311++G(2d,2p)一起的abinito方法基础集合。几何学，震动的频率和建筑群的相互作用精力被标准、改正CP的方法分别地计算。而且，G3B3方法被采用估计相互作用精力。有CH??O，NH??O，NH??F转移蓝色的H契约并且转移红哦??在建筑群的OH契约。电子密度再分配和杂交贡献NH和CH蓝色移动。所有几何重组贡献NH蓝移动，部分几何重组贡献CH蓝移动。复杂C除了的几何重组(H(5)-O(4)-C(1)贡献OH红移动。为NH蓝移动，r的效果(没有)NH蓝移动上的变化比的大(H-N-O变化。杂交在NH蓝移动的度起一个主导的作用，而电子密度再分配比另外的效果贡献更多到CH蓝移动的度。