High-throughput exploration of activity and stability for identifying photoelectrochemical water splitting materials

The experimental high-throughput (HT) exploration for a suitable solar water splitting photoanode has greatly relied on photoactivity as the sole descriptor to identify a promising region within the searched composition space. Although activity is essential, it is not sufficient for describing the overall performance and excludes other pertinent criteria for photoelectrochemical (PEC) water splitting. Photostability in the form of (photo)electrocatalyst dissolution must be tracked to illustrate the intricate relation between activity and stability for multinary photoelectrocatalysts. To access these two important metrics simultaneously, an automated PEC scanning flow cell coupled to an inductively coupled plasma mass spectrometer (PEC-ICP-MS) was used to study an Fe–Ti–W–O thin film materials library. The results reveal an interrelation between composition, photocurrent density, and element-specific dissolution. These structure–activity–stability correlations can be represented using data science tools like principal component analysis (PCA) in addition to common data visualization approaches. This study demonstrates the importance of addressing two of the most important catalyst metrics (activity and stability) in a rapid and parallel fashion during HT experiments to adequately discover high-performing compositions in the multidimensional search space.