【摘 要】
:
钙钛矿型氧化物(ABO3)对氮氧化物(NOx)具有良好的催化消除性能,我们从中选取了LaCoO3(LCO)进行此反应的密度泛函理论(DFT)研究,对其晶体切割并堆叠8层(001)面的两种截面,在其上进行小分子的吸附计算模拟.LCO最易暴露的晶面为(001)LaO截面,在氧的吸/脱附过程中晶面保持完整,活性中心为吸附原子氧;(001)CoO2面不易吸附外来氧,并且较易失去表面晶格氧,活性中心是表面氧
【机 构】
:
天津大学化工学院 南开大学物理科学学院
论文部分内容阅读
钙钛矿型氧化物(ABO3)对氮氧化物(NOx)具有良好的催化消除性能,我们从中选取了LaCoO3(LCO)进行此反应的密度泛函理论(DFT)研究,对其晶体切割并堆叠8层(001)面的两种截面,在其上进行小分子的吸附计算模拟.LCO最易暴露的晶面为(001)LaO截面,在氧的吸/脱附过程中晶面保持完整,活性中心为吸附原子氧;(001)CoO2面不易吸附外来氧,并且较易失去表面晶格氧,活性中心是表面氧空位.两种晶面的最稳定氧吸附位都是紧邻晶面的晶格氧位.在O2吸附的模型上,我们继续模拟NOx的吸附,即最终逸出NO2(g)的NO3中间体.
其他文献
We report a comparative study on the characterization of three trivalent uranium complexes with twelve DFT methods,i.e.BP86,PBE,B3LYP,B3PW91,BHandHLYP,PBE0,X3LYP,CAM-B3LYP,TPSS,M06L,M06 and M06-2X,rep
Polyoxymethylene dimethyl ethers(PODE)with the formula CH3O(CH2O)nCH3,when n= 3-8,have been considered as the potential diesel additive owing to their highperformance in improving the thermal efficien
(2-hydroxypropyl-4-nitrophenyl phosphate)catalyzed by mononuclear zinc-containing complexes are investigated in the paper via a theoretical approach.The general-base-catalyzed(GBC)mechanism and the sp
The photoinduced processes of phytochromes received great research interests for their important biological functions.Phytochromobilin(PΦB),one of the most important phytochrome chromophores,was selec
Selective oxidation of alcohols to aldehydes is one of the most fundamental transformations in both laboratory and industrial chemistry.1 Au-Pd bimetallic catalysts exhibit superior efficiency and sel
The mechanism of Ru(salen)-mediated (salen = 1,2-cyclohexanediamino- N,N-bis(3,5-di-tertbutylsalicylidene))cyclopropanation reaction of styrene with ethyl diazoacetate (EDA) is exploredwith density fu
Step sites over terrace sites have been suggested to be the active sites in many catalytic reactions particularly bond-breaking of diatomic molecules.Aiming to provide further insight into the role of
Linear scaling relations of free energies have proved to be one of powerful concepts in metal and oxide catalysis.Here we attempt to extend it to zeolite catalysis by taking olefins methylation in MTH
Transition state theory is one of the most fundamental theories of chemical reaction dynamics,which plays a very important role in understanding chemical reaction mechanism.However,in 2004,the study o
DFT investigations are carried out to improve the domino cyclization between gem-dialkylthio vinylallenes and benzylamine.Economic reaction approaches were explored,namely,this reaction can occur unde