Phosphorylation of Polymeric Carbon Nitride Photoanodes with Increased Surface Valence Electrons for Solar Water Splitting.
Sign Up to like & getrecommendations! Published in 2019 at "ChemSusChem"
DOI: 10.1002/cssc.201900291
Abstract: Overcoming the sluggish kinetics of the water oxidation is the key to a high performance for solar water splitting. Herein, phosphorylated polymeric carbon nitride (PCN) photoanodes were developed and showed enhanced photocurrent densities for solar… read more here.
Keywords: water splitting; polymeric carbon; water; valence electrons ... See more keywords
How deeply are core electrons perturbed when valence electrons are spin polarized? The case study of transition metal compounds
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27015
Abstract: The ferromagnetic and antiferromagnetic wave functions of the KMnF3 perovskite have been evaluated quantum‐mechanically by using an all electron approach and, for comparison, pseudopotentials on the transition metal and the fluorine ions. It is shown… read more here.
Keywords: spin polarization; transition metal; valence electrons;
Strengthening materials by changing the number of valence electrons
Sign Up to like & getrecommendations! Published in 2017 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2016.12.037
Abstract: Abstract The elastic properties and electronic structures of transition metal compounds Cr5B3, Nb5Si3, Ta5Si3, Nb5Ge3, and Ta5Ge3, all having the Cr5B3-type structure, were studied using first-principles calculations. Because the chemical elements involved in the materials… read more here.
Keywords: changing number; materials changing; number valence; valence electrons ... See more keywords
Transformation of bonds and redistribution of partial states of valence electrons at α(С23)-WGe 2 →β(С11 b )-WGe 2 high-pressure polymorphic transformation
Sign Up to like & getrecommendations! Published in 2023 at "Physica Scripta"
DOI: 10.1088/1402-4896/accc5d
Abstract: The electronic properties and phase transition of β(C11b)-WGe2 and α(C23)-WGe2 phases were investigated via x-ray emission spectroscopy method and first-principles calculations. The analysis of the comparison of the partial energy distributions of the valence electrons… read more here.
Keywords: wge2; c23 wge2; c11b wge2; valence electrons ... See more keywords