Ab initio perspectives on surface photocatalysis: advances, challenges, and opportunities

Surface photocatalysis holds significant promise for converting solar energy into chemical fuels and addressing environmental challenges. While ab initio calculations provide critical insights into the thermodynamic and kinetic aspects of catalytic reactions, applying these methods to surface photocatalysis remains challenging. In this work, we discuss the key challenges that need to be addressed when using ab initio calculations to understand surface photocatalytic processes, the reasons behind these challenges, and the potential directions and opportunities for overcoming them in the future.