High-throughput computational screening of doped transition metal oxides as catalysts for nitrogen reduction

Developing sustainable methods for ammonia synthesis is impor-tant to combat rising global carbon emissions. An alluring possibility is the electrochemical reduction of nitrogen in an aqueous electro-lyte, driven by renewable energy, but a suitable catalyst has remained elusive. Herein, we present the results of a large-scale computational screening study of the catalytic properties of over 800 doped transition metal oxides. Using activity and selectivity descriptors, we identify MoO2-based materials that could possibly catalyze ammonia synthesis, likely along with hydrogen evolution. MoO2 doped with tungsten is the most promising candidate, with predicted limiting potentials ranging from -0.5 to -1.1 V. However, further analysis suggests that hydrogen evolution is likely to be dominant in most cases. By establishing a set of screening criteria, we further provide a framework for future screening studies of doped materials.

Automated summary

Developing sustainable methods for ammonia synthesis is crucial for combating global carbon emissions. In this study, a large-scale computational screening of over 800 doped transition metal oxides was conducted to identify potential catalysts for ammonia synthesis. It was found that MoO2 doped with tungsten showed the most promise, although hydrogen evolution may dominate in most cases.