Phase evolution in calcium molybdate nanoparticles as a function of synthesis temperature and its electrochemical effect on energy storage

• The design of a suitable electrode is an essential and fundamental research challenge in the field of electrochemical energy storage because the electronic structures and morphologies determine the surface redox reactions. Calcium molybdate (CaMoO4) was synthesized by a combustion route at 300 °C and 500 °C. We describe new findings on the behaviour of CaMoO4 and evaluate the influence of crystallinity on energy storage performance. A wide range of characterization techniques was used to obtain detailed information about the physical and morphological characteristics of CaMoO4. The characterization results enable the phase evolution as a function of the electrode synthesis temperature to be understood. The crystallinity of the materials was found to increase with increasing temperature but with no second phases observed. Molecular dynamics simulation of electronic structures correlated well with the experimental findings. These results show that to enable faster energy storage and release for a given surface area, amorphous CaMoO4 is required, while larger energy storage can be obtained by using crystalline CaMoO4. CaMoO4 has been evaluated as a cathode material in classical lithium-ion batteries recently. However, determining the surface properties in a sodium-ion system experimentally, combined with computational modelling to understand the results has not been reported. The superior electrochemical properties of crystalline CaMoO4 are attributed to its morphology providing enhanced Na+ ion diffusivity and electron transport. However, the presence of carbon in amorphous CaMoO4 resulted in excellent rate capability, suitable for supercapacitor applications.

Ämnesord

NATURVETENSKAP  -- Kemi -- Materialkemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Materials Chemistry (hsv//eng)

Nyckelord

Calcium

Cathodes

Crystallinity

Electrochemical electrodes

Electron transport properties

Electronic structure

Energy storage

Lithium-ion batteries

Metal ions

Molecular dynamics

Molybdenum compounds

Morphology

Nanocrystalline materials

Reaction kinetics

Redox reactions

Sodium compounds

Storage (materials)

Surface reactions

Synthesis (chemical)

Characterization techniques

Computational modelling

Electrochemical effects

Electrochemical energy storage

Increasing temperatures

Molecular dynamics simulations

Morphological characteristic

Supercapacitor application

Calcium compounds

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