Credit: Issei Suzuki et al.
Researchers from Tohoku University have developed a novel technique to predict ion-exchange synthesis of new materials based on computer simulations. The method significantly reduces the time and energy inputs required to identify novel inorganic materials.
Traditionally the synthesis of new materials relies on high-temperature reactions to synthesize inorganic materials. However, this method requires significant energy inputs to achieve the pressures and temperatures required for synthesis, and the method is only applicable to highly stable crystal structures that do not decompose at high temperatures.
To remedy the shortcomings of high-temperature reaction synthesis, ion-exchange exchange methodologies utilize ions from existing materials and exchange those with similarly charged ions of another material. This allows for the low-temperature synthesis of new inorganic materials that otherwise would not be possible to synthesize at the high temperatures required for traditional synthesis.
The method, published in Chemistry of Materials, utilizes computer simulations to identify and systematically discover precursor materials that could be used for ion exchange synthesis. The method developed reduces the need for trial and error experiments that are common in ion exchange synthesis methodologies and have hindered its widespread adoption.
"In our study, we predicted the feasibility of materials suited for ion exchange using computer simulations," said Issei Suzuki, a senior assistant professor at Tohoku University's Institute of Multidisciplinary Research for Advanced Materials.
The researchers believe that the method could accelerate the discovery and development of novel materials, particularly in the energy sector. "Our findings have shown that it is possible to predict whether ion exchange is feasible and to design reactions in advance without experimental trial and error. In the future, we plan to use this method to search for materials with new and attractive properties that will tackle energy problems," added Suzuki.