[Wien] Studying the oxidation of metal chlorides by other metal oxides

[GHOSH Suddhasattwa]

Hello Wien2k users, 

 

If we take Li2O or CaO and react it with any rare earth chloride/actinide
chloride, say CeCl3/UCl3 at high temperature in argon in a chloride
environment (halide melt at 800 K), Li2O/CaO chemically reacts with UCl3 to
subsequently form UO2. This has been observed experimentally in molten salt
medium like halide melts at high temperature. 

 

I wish to do a DFT study for the reaction of Li2O with UCl3 to form UO2.
What will be the kinetics of oxidation of bulk UCl3 with small amounts of
Li2O. I would like to extend it to the interaction of O2 molecules with UCl3
and do a relative comparison. 

 

Can anybody suggest how to approach this problem in Wien2k.

 

Thank you 

Suddhasattwa 




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