Intermediate temperature solid oxide fuel cell cathode material
A solid oxide, fuel cell technology, used in solid electrolyte fuel cells, fuel cells, fuel cell components, etc., can solve the problems of high operating temperature, long start-up time, mechanical and chemical compatibility, etc.
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[0101]The above CGCNN model is used to predict the formation of an inorganic compound suitable as an IF-SOFC cathode material. This model is trained using the subset of 440,000 DFT formation enable enormous entries from the OQMD. It also uses the remaining subset from the DFT formation energy data to perform model performance verification.
[0102]The stability of compounds found to be stable by ml were then verified by DFT. The formation of CGCNN predicted can be compared to the convex block capable of calculating the DFT phase spatial data obtained from the OQMD. The test data consists of 110,000 enormous enormous enormous enormous enormous enormous selection, which is not part of the data.
[0103]All DFT calculations are performed using Vienna AB INITIO analog package (VASP). Projection Enrolls Wave (PAW) Method Potential Energy with PerademiW-Burke-Ernzerhof (PBE) Generalized gradient approximately used to exchange related functions. DFT +UThe compounds for V, Cr, Mn, Fe, CO, Ni, Cu,...
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