Intervalence Charge Transfer of the Nb(V)/Nb(IV) Redox Couple in Alkali Chloride Melts: Experiment and Quantum-Chemical Calculations

2017 ◽  
Vol 164 (8) ◽  
pp. H5001-H5006 ◽  
Author(s):  
A. V. Popova ◽  
V. G. Kremenetsky ◽  
S. A. Kuznetsov
Keyword(s):  
Charge Transfer ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Redox Couple ◽  
Alkali Chloride ◽  
Chloride Melts ◽  
Intervalence Charge Transfer

scholarly journals Investigations of the charge transfer phenomenon at the hybrid dye/BiVO4 interface under visible radiation

RSC Advances ◽  
2019 ◽  
Vol 9 (53) ◽  
pp. 30698-30706
Author(s):  
K. Ordon ◽  
S. Coste ◽  
O. Noel ◽  
A. El-Ghayoury ◽  
A. Ayadi ◽  
...  
Keyword(s):  
Thin Films ◽  
Charge Transfer ◽  
Hybrid Systems ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Computer Modelling ◽  
Organic Dyes ◽  
Visible Radiation ◽  
Transfer Phenomenon ◽  
Nanostructured Thin Films

Photocatalytic hybrid systems were realized by associating bismuth vanadate nanostructured thin films with anchored organic dyes. The quantum chemical calculations and computer modelling may explain the charge transfer behaviour occurring in the hybrid systems.

Ab Initio Estimation of NbF−6 , NbClF2−6 , and NbF2− 7 Complexes Stability in Alkali Chloride Melts

2010 ◽  
Vol 65 (11) ◽  
pp. 1020-1026 ◽  
Author(s):  
Vyacheslav G. Kremenetsky ◽  
Sergey A. Kuznetsov ◽  
Olga V. Kremenetskaya ◽  
Veniamin V. Soloviev ◽  
Lyudmila A. Chernenko ◽  
...  
Keyword(s):  
Alkali Metal ◽  
Relative Stability ◽  
Quantum Chemical ◽  
Molten Salts ◽  
Alkali Chloride ◽  
Chlorine Anion ◽  
The Third ◽  
Chloride Melts ◽  
Stable Particles ◽  
Particle Geometry

Quantum-chemical calculations of the parameters of the nM+・NbClF2−6 type particles have been performed, where M stands for Na, K, Cs and n = 0 - 6. Under certain conditions such particles may exist in melts of alkali metal chlorides.Within the framework of this approximation, compositions for themost stable particles in molten salts were obtained. Relative stability of the particles containing the NbF−6 , NbClF2−6 , and NbF2−7 complexes has been calculated. Energies and some other characteristics of the electron structure and the particle geometry structure were determined depending on the n and M values. For estimation of the third sphere’s influence, the systems (M2NbF7 +8MCl) and (M2NbF7 +15MCl) are surveyed. The chlorine anion enters the first coordination sphere in the Nasystem only, i. e. in this system the true complex NbClF3−7 is formed.

Sign in / Sign up

Export Citation Format

Share Document