The researchers at Tohoku University have introduced a new method for predicting the synthesis of new materials using ion exchange. This technique, based on computer simulations, greatly decreases the time and energy needed to search for inorganic materials. Their findings were published in the journal Chemistry of Materials in April.17, 2024.
Scientists often use the high temperature reaction method to create new materials for environmentally friendly and efficient energy technologies. This method involves heating raw substances to very high temperatures, causing them to break down into atoms and then reassemble into new substances. However, this approach has limitations. It can only produce materials with the most stable crystal structure, and it cannot create materials that would decompose at high temperatures.
In contrast, the ion-exchange method creates new materials at
At relatively low temperatures, ions from one material are swapped with ions of similar charge from another material to create new inorganic substances. This process allows for the creation of compounds that would not be possible using traditional high temperature methods.
Despite its potential, the lack of a systematic approach for predicting suitable material combinations has slowed down the widespread use of ion exchange, leading to the need for time-consuming trial-and-error experiments.
“In our research, we used computer simulations to predict which materials would be suitable for ion exchange,” said the study.s,” says Issei Suzuki, a senior assistant professor at Tohoku University’s Institute of Multidisciplinary Research for Advanced Materials, and co-author of the paper.
The researchers conducted simulations to explore the potential of ion exchange reactions between ternary wurtzite-type oxides and halides/nitrates. Specifically, Suzuki and his team conducted simulations on 42 combinations of β-MIGaO2, MI = Na, Li, Cu, Ag as precursors, and halides and nitrates as ion sources.
The simulation findings were categorized into three groups: “ion exchange occurs,” “no ion exchange occurs,” and “partial ion exchange occurs (solid solution is formed)”.
Researchers confirmed their results by conducting actual experiments, which verified the simulation and showed an agreement between simulation and experiments in all 42 combinations.
Suzuki thinks that their progress will speed up the development of new materials for improved energy technologies. “Our research has demonstrated the potential to predict the feasibility of ion exchange and design reactions in advance without the need for trial and error experiments. In the future, we aim to use this method to discover materials with new and desirable properties that can address energy challenges.”
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Journal Reference:
- Issei Suzuki, Masao Kita, Takahisa Omata. Designing Topotactic Ion-Exchange Reactions in Solid-State Oxides Through First-Principles Calculations. Chemistry of Materials, 2024; DOI: 10.1021/acs.chemmater.3c03016