Atomic-scale electronegativityCharge transferNICKEL-OXIDE REDUCTIONIRON-OXIDEMETHANATIONMECHANISMKINETICSUnderstanding the electronic effect of support on NiO reduction and correlating a descriptor of support m
It supports efficient multipole expansions for precise electrostatic potentials and aligns with electronegativity trends for predictable electron transfers, especially for the lithiation and delithiation of the cathode used in the present work. DDEC6 stood out for its transferability across different ...
For example, the full width at half-maximum of C 1s photoemission spectra13, d-band center20, and the electronegativity of the nearest neighbor atoms24, are considered to describe the ORR activity of the Fe-N4 site. However, these descriptors are difficult to understand the orientation-...
Only fluorine has higher electronegativity and is thus a stronger oxidizer.Besides the essential use to support life, oxygen has many other uses.It is used in the smelting process to free metals from their ores. It is particularly importantin the oxygen-converter process in the production of ...
In addition, the DACs of FeM, CoM, NiM, and CuM all show a significant decreasing trend of charge transfer from left to right in the same period, which is consistent with the tendency of electronegativity (Supplementary Table 4)64, indicating that the increased number of unpaired electrons in...
oxygen [4,52]. The O 2p-band center reflects differences in the Fermi energy of the oxide, as the absolute energy of the O 2p-band largely depends on the Madelung potential and oxygen electron affinity [43,51], which meanwhile can be regulated by varying the electronegativity and oxidation...
Only fluorine has higher electronegativity and is thus a stronger oxidizer.Besides the essential use to support life, oxygen has many other uses.It is used in the smelting process to free metals from their ores. It is particularly importantin the oxygen-converter process in the production of ...
The presence of negative ions in the sheath caused different dynamics in the power absorption of electrons, which in turn enhanced the local electronegativity and plasma density by ionization and attachment processes [142]. The ion flux to the grounded electrode (where the ion energy was lowest) ...
P doping created defect-derived surfaces for oxygen adsorption because P has a lower electronegativity and larger atomic size than C [87,88]. The large size of the S atom makes it much more challenging to dope than N. The improved catalytic activity with S doping was ascribed to the spin ...
The charge density and spin density of RuO2 can be redistributed by doping with these alien atoms of different valence state and electronegativity, thus regulating the adsorption energy of the oxo-intermediates at active sites12,17,18,24. The doped RuO2, e.g., Co-doped RuO225, may follow...