Process for the preparation of Pr6O11–Cu-SS catalyst.b, SEM image of the Pr6O11–Cu-SS catalyst.c, TEM image of the Pr6O11–Cu-SS catalyst.d, Over-focus TEM image of the Pr6O11–Cu-SS catalyst.e, High-angle annul...
6 a 3 b ∣ b ∣ a for large bending angles, the change in ground state character occurring at a bond angle of about 100°. The force constant for bending obtained from the MC – SCF function is about 8.0% lower than the corresponding SCF value, and in considerably better agreement ...
在表征这部分,先是做了一个TEM表征,可以看到制备的Pd2Ce@Si16催化剂是一个核壳棒状结构(图2a,b),活性位点是负载在CeO2上、分散性很好的Pd二聚体,然后外面又包覆了一层疏水性的硅壳层,厚度大约是7 nm。 Figure S20. Water droplet contact angle tests and photographs of the fresh 1Pd2Ce@Si3 (a), s...
式中Etotal表示体系的总能量,kcal/mol ;Ebond表示体系中各类分子的总键能,kcal/mol ;Enon-bond表示体系中各类分子总的非键能,kcal/mol ;Elength、Eangle分别表示总的键角伸缩势能、弯曲势能,kcal/mol ;Etorsion表示总的二面角扭转势能,kcal/mol ;Evdw表示总的范德华势能,kcal/mol ;EElectrostatic表示总的静电势...
ⒸEditorial office of Acta Physico ⁃Chimica Sinica 气相中W +活化CO 2分解的自旋禁阻反应机理 刘玲玲1 王永成2,∗(1兰州城市学院化学与环境科学学院,兰州 730070;2西北师范大学化学化工学院,兰州730070)摘要:用密度泛函理论中的UB3LYP 方法,对W 采用相对论校正赝势基组(SDD),对C 、O 采用6⁃311+G(3d...
What is the bond angle and shape of the... 04:06 What is the shape of methane molecule ? 03:18 What are overlapping orbitals of carbon and oxygen in CO ? 04:16 Why CO2 is non-polar but SO2 is polar ? 06:01 Draw the orbital diagram of CO2 and indicate the orbitals used by the...
Powder X-ray diffraction (XRD) patterns (Fig.1a) of χ%ZnZrO (with ZnO molar content of 5%) show the same phase structure of tetragonal ZrO2(t-ZrO2)8,75and the XRD from the (101) spacing of ZrO2slightly shifts to the higher angle in comparison with t-ZrO2(Supplementary Fig.4a), ind...
2b. In path 1, the bond angle of CO2 (O–C–O) decreases as it approaches thiophene, and one of the C-O bonds was elongated, which is similar to the reactions between CO2 and benzene ring25. The MBO of C(1)–O(10) increase synchronously as that of C(11)–O(10) decreases, ...
(Eb-TMin eV/atom) and CO2molecule (Eb-CO2in eV/molecule), charge lost from the adsorbed TM atoms (QTMine/atom), average TM-Se bond length (lTM-Sein Å), migration barrier (Eba-TMin eV), charge gained by the adsorbed CO2molecule (QCO2ine/molecule), and bond angle (∠OCO in °...
第6期黎汉生等:垒属表面土co2化学吸附研究最新进展39 黎设生.钟颠和 天津大学化工学院催化科学与工程系,天津300072 摘要:介绍近十年来清洁金属表面和预吸附碱金属的金属表面上0 吸附研究情况.O口2在不同金属表面上吸附 行为不尽相同.金属种类与表面结构,表面预吸附碱金属以及吸附条 件(如温度等)影响着.吸附状态...