Manipulating Stabilities and Catalytic Properties of M3 Clusters through Tuning the Chemical Bonding

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户:zhaobaodong2006
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
  Chemical bonding involving metal-metal(M-M)and metal-ligand(M-L)interactions provides opportunity to tune the stabilities and catalytic properties of metal clusters.
其他文献
近期,我们课题组提出的多组态密度泛函理论(MSDFT)为研究电荷转移反应提供了一套新的研究手段(J.Phys.Chem.Lett.2016,7,2286-2293).该方法将波函数理论(WFT)和密度泛函理论(DFT)相结合,一方面可以很方便地构建电荷转移前后的局域化透热电子态,另一方面可以直接计算得到电荷转移过程中的透热耦合矩阵元(也称电子耦合常数).
Morse/long-range(MLR)potential energy function is a very flexible form which explicitly incorporates the theoretically predicted inverse-power-sum long-range tail,is smooth and differentiable everywhe
To explore the relat ionship between the intra-and inter-molecular charge transfer and nonlinear opt ical property,two molecules(2 and 22)are designed by boron/nitrogen atoms subst ituted the central
Recently,the structures and NLO properties of phenalenyl(PLY)and its derivatives are investigated by our group[1-3],in which the introduction of the Li3O and BeF3 can exhibit an interlayer charge-tran
The electronic structures,electronic circular dichroism(ECD)and UV-visible(UV-vis)absorption spectra of chiral Dawson-type polyoxoanion [(L(D)-C6H10N3O2)P2Mo18O62]5-(1a/1b)and chiral polyoxoanion [(L(
Searching for low overpotential and high efficiency catalysts for the carbon dioxide reduction reaction(CO2RR)is of critical importance to convert CO2 to valuable fuels and chemicals.
DFT calculations were conducted to pursue deeper understandings on the mechanism and the explicit role of trace water in the DBU-catalyzed β-amination of NBS to chalcone.
The development of synthetic techniques has enabled synthesis and characterization of a series of mono and bis-uranyl complexes of octadentate polypyrrolic macrocycles,which is complemented by theoret
Isolated or supported metal oxides nanostructures are widely used as catalysts to facilitate many important processes.However,the knowledge of the variation in catalytic properties for metal oxides fr
Metal cocatalysts are widely utilized for enhancing photocatalytic conversion.In TiO2-based photocatalysts,a wide range of metals dispersed on TiO2 surfaces were observed to be effective for photocata