Electron relaxation and correlation considerably affect the vibrational line intensities. The popular equivalent core approximation is tested for CO2. The calculation of the O 1s XPS performed at the SDCI level with and without this approximation is shown to provide almost identical results on the ...
Bader charge analysis gives that the charge of Co atom in H-CoPc-CO and H-CoPc-CO−is 1.18 e and 1.03 e, respectively (labeled on Fig.4fand Supplementary Table1), further showing the higher electron density surrounding the Co atom in H-CoPc-CO−as compared to H-CoPc-CO. Fig. 5:...
Loading suitable cocatalysts on CN is one of the most feasible strategies to simultaneously prolong the electron lifetime and introduce catalytic sites4,5,6. Ionic liquids (ILs) as a class of molten salts are composed of large, asymmetric organic cations and inorganic anions. The inherent features...
They are particularly promising for applications that rely on ion-sensing as they can experience electron transfer, by chelation between pacifying CD-surface functional groups and the ion analyte; this can increase, decrease, or chromatically shift the fluorescence intensity of the CDs [14]. ...
The positive redox potentials of the CO2RR catalysis have been interpreted with reference to experimental spectroscopic (NMR, Mössbauer, and XAS), XRD, and electrochemical studies, along with electronic structure calculations, which collectively point to a model in which the two-electron reduced iron...
Compared to pure metals and silicon the binding energy shifts of the metal and Si core levels are weak and are not simply related to charge transfer. Using the Si “Auger parameter” variation, we find a small charge loss of ∼ 0.1–0.2 electron by each Si atom. This means that the ...
for H2 and CO, the xg is 2; NA is the Avogadro constant; e is the charge of a single electron; ng is the amount of substance of the gas products; ppm (parts per million) is the gas product concentrations listed by GC; v0 is the gas volume inhale by the GC; F is the Faradaic...
The severe weight loss between 300 and 700°C corresponds to the decomposition of primary amine and DR1 units. Such a weight loss increases with the in- creasing loading of functional groups. Due to the combination of an electron-withdrawing group with an electron-donating group, DR1 is a ...
the local electron densities of t-CO and h-CO have different bond orders between adsorbate CO molecules and surface Rh atoms. So, the transferred charge distributions of directly bound t-CO at the atop site would have a higher probability of negative charge density than that of h-CO at the...
To study metal dispersion, electronic properties and local coordination structures in M(salen)-COFs, aberration-corrected transmission electron microscopy (AC-TEM), X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure of synchrotron radiation (EXAFS) were conducted....