First-principles study of heteropoly acid ionic liquid hybrid materials
Three isotropic heteropoly acid ionic liquid models were constructed,and their microstructures,bind-ing energies and carrier effective masses were analyzed and discussed in the framework of density functional theo-ry.The results show that the number of substituted coordination atoms of heteropoly acid has a great influence on the properties of the compound.In molybdenum-substituted phosphotungstic acid,when the number of molyb-denum-substituted phosphotungstic acid is low,the effective mass of the hybrid carrier is low and the conductiv-ity is strong.With high molybdenum substitution number,the carrier's relative mass is larger,so the transmission resistance increases,and its conductivity is better than that of the complexes with low molybdenum substitution number.This paper predicts and verifies the properties of the synthesized materials,and provides theoretical ba-sis and guidance for the synthesis and analysis of this kind of materials in the future.
First-principles studiesDensity functional theoryCarrier effective mass calculationHeteropolyac-idIonic liquid
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