Abstract
Between the inherent difficulties associated with high temperature experiments and the inherent complexity of multi-component liquid phase systems, a Grotthuss-like transport mechanism for WO3 in molten Na2WO4 has been discovered and investigated in order to deepen the understanding of the properties of the Na2WO4-WO3 molten salt and to broaden its applications in areas such as electroplating, catalysis and energy. The research on the Grotthuss-like transport mechanism of WO3 in molten Na2WO4 shows that the mass transfer rate of this mechanism is about 1.5 times faster than the self-diffusion of tungsten ions. The bridging oxygen bond of W2O72- is longer, the Mayer bond level is lower and has a smaller ELF than that of the non-bridging oxygen bond, which makes the bridging oxygen bond more susceptible to breakage. The total energy, Pauli mutual repulsion energy and orbital interaction energy of the non-bridging oxygen bond are larger than those of the bridging oxygen bond. The transition state of the W2O72- dissociation process is the torsion of the bridging oxygen bond with a potential barrier of 42.903 kJ/mol.
Published Version
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