Theory-guided Discovery of New Two-dimensional Metal-Chalcogenide Alloys with Exceptional Electrocatalytic Activity

Cheaper and efficient catalysts are needed for various energy storage and conversion applications. For example, an effective catalyst can help convert CO2, a greenhouse gas, back into usable fuels. Similarly, Li-air batteries can provide high energy density that makes them excellent for electric cars. However, currently such batteries are limited by the need for a cheap, selective and durable catalyst that can convert oxygen molecules from the air to oxygen atoms for the reaction to proceed. 

We report the synthesis of new two-dimensional binary alloys of transition-metal dichalcogenides. Some of these alloys show outstanding performance as electrocatalyst in Li-air batteries and for the reduction of CO2. These alloys were synthesized using temperature-composition phase diagrams predicted using quantum-mechanical calculations and tested for both CO2 reduction and Li-air batteries. The framework of theory-guided discovery of alloys can be extended for other applications.

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