【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
Systematic DFT and TDDFT calculations on the geometry,electronic structure,and absorption properties of experimentally synthesized LCn(n=1-3)used in DSSCs[1] were performed to disclose the important i
用量子分子动力学SCC-DFTB方法以及多尺度冲击技术(MSST)1和CP2K程序2,对典型猛炸药环四甲基四硝胺β-HMX(2×2×2)[100] 面(体系Ⅰ)进行不同速度(8 km/s、10 km/s、12 km/s)下的冲击加载模拟研究,发现在各种冲击速度下,体系Ⅰ分解首先断裂的均是HMX环C-N键,与先前半经验和从头计算MD研究β-HMX超胞冲击分解分解3,4有所不同。过程中产生大量活泼的H
端羟基聚丁二烯(HTPB)与甲苯二异氰酸酯(TDI)的本体固化反应体系常见于固体火箭发动机衬层中,对该固化反应机理的认识和阐述,一直未见一致1,2.为揭示其正确的反应机理,本文首先在电子微观层次上予以研究.采用密度泛函理论(DFT-B3LYP/6-31G**)方法和Gaussian程序3,对该体系的反应物、中间体、过渡态和产物进行了结构优化、频率计算并对反应自由能面和反应机理进行详细的研究和比较.
The dye regeneration mechanism involving the organic triphenylamine(TPA)dyes and cobalt-based redox mediator,[Co(bpy)3]2+/3+,were investigated using density functional theory(DFT)combined with the Mar
Ab initio and chemical kinetic study of the hydrogen atom abstraction reactions by the hydrogen radical on ethyl formate,ethyl acetate,ethyl propanoate,ethyl butanoate have been performed.Geometry opt
The potential energy surface for the reaction of C2H3+O2 has been studied using CCSD(T)/CBS method.The stationary points on the potential energy surface were located at B3LYP//6-311++G(d,p)level of th
A new hybrid interpolation method for constructing smooth potential energy surfaces(PESs)from ab initio data is proposed.By successively performing Reproducing Kernel Hilbert Space(RKHS)interpolation
The time-dependent wavepacket diffusion(TDWPD)approach is applied to investigate the carrier transport properties in a one-dimensional molecular-crystal model incorporating both the static and dynamic
A seven-dimensional time-dependent wavepacket calculations have been carried out to study the kinetic isotope effects(KIE)of H2/D2+NH2 reactions on two full-dimensional potential energy surfaces(PESs)
We develop a new method for exploring multidimensional free energy surfaces(FESs)of ligand-protein interaction systems named Adaptive Metadynamic Binding.In this method,the free energy surface is reco