Electrons ejected from the 2a1, 1e and 1a1 orbitals of NH3 have been detected in coincidence with forward scattered projectile electrons of 3.5 keV over a range of energy losses from 13–50 eV. The coincidence intensities for each of the three orbitals were transformed into relative values of...
The quantitative values of the measured R did not exactly match the total acidity values listed in Table 1. Importantly, however, there was a trend in the order of the area ratios obtained from the mass spectrometry and TCD signals of each catalyst. From the NH3-TPD analysis, the order of...
Gamess输出文件例子(NH3)1 *** * GAMESS VERSION = 6 MAY 1998 * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, *...
The atomic numbering scheme of (a) [NH3(CH2)5NH3] cation and MnCl6anion in [NH3(CH2)5NH3]MnCl4at 300 K and (b) [NH3(CH2)6NH3] cation and ZnCl4anion in [NH3(CH2)6NH3]ZnCl4at 300 K. Full size image Previous studies on [NH3(CH2)nNH3]MCl4(n = 2, 3, 4, 5, and 6...
NH3bound to weak Brønsted acid sites, and NH3bound to strong Brønsted and Lewis acid sites, respectively, on the catalyst surface6. The total areas of peaks for Fe–Mn/Al-SBA-15 were clearly bigger than that for Fe–Mn/SBA-15. This indicated that NH3desorption from the Fe–Mn/Al-...
These findings are of importance in those research applications such as reactivity, drug and novel material design, and also in molecular electronics, where the shapes and orientations of particular valence (frontier) orbital electron density probability distributions (and not the total electron ...
The total amount of the produced NH3 was measured by colorimetric methods. Assuming three electrons were required to produce one NH3 molecule, the faradic efficiency could be calculated as follows:(Equation 3)Faradaicefficiency=n×F×CNH3×V17×Q. The rate of ammonia formation (vNH3) was ...
When the literature is examined, especially in theoretical studies, while calculating the electronic bandgap of perovskite materials based on the interactions of valence electrons by using electronic arguments (or data) such as the density of state (DOS), partial density of state (pDOS), and ...
Thus, we have a total of 256 conceivable dipole configurations in the tetragonal unit cell under the α -hydrogen-bonding interaction mode. Exactly the same number of the dipole Scientific Reports | 6:21687 | DOI: 10.1038/srep21687 8 www.nature.com/scientificreports/ Figure 7. (a) ...
Both our calculations and earlier studies11,14,15 based on DFT suggested that the effective mass of holes is larger than that of electrons. However, a recent study by using the quasiparticle self-consistent GW approximation (QSGW) shows that DFT poorly describes valence band dispersions of these...