A schematic diagram (Fig. 3d) rationalizes that the surface crystalline plane of the Ni NP is only terminated by low-indexed crystalline planes51 and visualizes surface TiO2−x deposits on the crystalline surface of the Ni nanoparticles (also seeing Supplementary Fig. 21). In order to ...
The properties of $$\hbox{LaMO}_3$$ (M: 3d transition metal) perovskite crystals are significantly dependent on point defects, whether introduced accidentally or intentionally. The most studied defects in La-based perovskites are the oxygen vacancies and
it acts as a weak donor of an electron to the metal atoms and forms a $\text{ M }\leftarrow \text{ C }$ bond. The empty antibonding molecular orbital of the $\
In order to further confirm the Ni-N coordination of Ni-N/OMC-1, the Ni K-edge X-ray absorption fine structure (EXAFS) spectra were also analyzed. As shown in Figure 5b, the distinct peak at ca. 2.15 Å associated with the Ni–Ni bond of Ni-foil in the Ni K-edge EXAFS ...
Orbital overlapping refers to the interaction of atomic orbitals from different atoms to form covalent bonds in a molecule. When two or more atoms come close together, the electrons in their atomic orbitals can interact and overlap, leading to the formation of...
pCOHP diagrams of (a) Ni-Cl bond, (b) Fe-Cl bond and (c)Co-Cl bond in CsPbCl3 systems. Figure S2. (a) Band structure and (b) DOS diagram of Ni-doping CsPbCl3. (c) Band structure and (d) DOS of Fe-doping CsPbCl3. (e) Band structure and f) DOS of Co-doping CsPbCl3. ...
All molecular dynamic simulation screenshots were constructed via the maestro application v9.5 of Schrödinger. The simulation event was analyzed using the Simulations Interaction Diagram (SID) of the Desmond modules in the Schrödinger suite, which was used to verify the quality of the MD simulatio...
The resulting Helmholtz free energy diagram is shown in Fig. 6b. CO adsorbs with an energy of 122 kJ/mol on Pd1O/CeO2(100). This value includes an entropy correction for gaseous CO. CO2 formation preferentially occurs via reaction of adsorbed CO with a ceria lattice O atom (IM2 → ...
3.2.4. Nickel(II) Complex Nickel(II) has a (d8) configuration with the following orgel diagram found at 780 nm, 398 nm, and 384 nm, respectively, for the nickel complex. Based on the orgel diagram, the first peak at 697 nm was assigned to 3A2g → 3T2g, the second at 346 nm ...
3.1.1. Frontier Molecular Orbitals Frontier molecular orbitals (FMOs) theory is always used to explain the organic reaction mechanisms, which is also meaningful in the analysis of the interaction between drugs and their receptors. FMOs contain the highest occupied molecular orbital (HOMO) and the ...