CO adsorbs atop Ni surface atoms through the C atom in an essentially perpendicular geometry (tilt angle 12±12°) with a C–Ni nearest-neighbour distance of 2.07±0.02 A˚. NH3 also adsorbs atop Ni surface atoms with a N–Ni distance of 2.06±0.02 A˚. These bondlengths are only ...
Initially, thin-film photovoltaic devices based on organic–inorganic hybrid CH3NH3PbX3(X = Cl, Br, and I) were utilized as solar cells. The power conversion efficiency of lead halide perovskite CH3NH3PbX3has enhanced from 3.8% to more than 20%. Despite advancements in employing 3-dimens...
molecules Article Tetrel Bond between 6-OTX3-Fulvene and NH3: Substituents and Aromaticity Ming-Chang Hou 1, Shu-Bin Yang 1, Qing-Zhong Li 1,* , Jian-Bo Cheng 1, Hai-Bei Li 2,* and Shu-Feng Liu 3 1 The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and ...
Nanosized SSZ-13 was synthesized hydrothermally by applying N,N,N-trimethyl-1-adamantammonium hydroxide (TMAdaOH) as a structure-directing agent. In the next step, the quantity of TMAdaOH in the initial synthesis mixture of SSZ-13 was reduced by half. Fu
Figure3is the high-angle annular dark field scanning transmission electron microscopy (HAADF-STEM) images of Al-SBA-15 MMS, which evidences that the resulting Al-SBA-15 MMS had a perfect hexagonal porous structure (Fig.3a). And Al species are uniformly distributed on the molecular sieve, both...
molecular dynamics (MD) simulations [40]. The results indicated that the energy of strong N3–H···N(NH3) hydrogen bond between [Bim]+and NH3molecules is up to − 79.0 kJ mol−1, which is twice as strong as the hydrogen bond energy between C2-H of [Bmim]+and NH3. This ...
(11) 107.04 (11) Noteworthy, the H-bond O9–H9¨ ¨¨ O5 refined to an almost symmetric O9¨ ¨¨ H9¨ ¨¨ O5 hydrogen bridge with very similar distances of the H atom to both oxygen neighbors (1.17 (3) and 1.26 (3) Å) and a 180 (3)˝ O–H¨ ¨¨ O bond angle....
TS2 appeared to be closer to the reactants' geometry; therefore, Reaction (2) traversing via TS2 was more exothermic (∆rxn, 0KH◦ = −9.4 kcal/mol vs. −6.4 kcal/mol). For both the transition states, the bond angle (δC. . .H. . ..N) was almost collinear (see Figure...
Combining the findings described in Section 2.5.1 and Section 2.5.2, one can have a different view angle of the cluster size effect. For the unsupported cases, with using the SM as the energetic reference, the stability of either IM1 or IM2 increases with the order of Ru1 < Ru2 < Ru...