In recent years, first principles calculations have played an important role as a powerful

theoretical tool in revealing the reaction mechanism of photocatalysis and designing efficient

catalytic materials.Traditional experimental methods in observation

The observation and characterization of reaction dynamics and changes in electronic structure

are often limited, while first principles calculations simulate the behavior of atoms and electrons

at the quantum mechanical level, allowing us to explore reaction pathways in depth

Energy barrier and predict the catalytic activity and stability of materials. Next. we are committed

to using first principles calculations to study the photocatalytic process. with a focus on the

following directions:

1. Design and synthesis of novel photocatalysts:Through computational screening and

optimization, explore novel photocatalysts with high catalytic performance and good stability.

2. In depth study of photocatalytic reaction mechanism: using first principles calculations to

reveal key steps and intermediate products in electrocatalytic reactions,providing theoretical

support for optimizing catalyst performance.

3.Evaluation and optimization of photocatalytic performance: Establish a first principles based

computational model to quantitatively evaluate the catalytic activity, selectivity, and stability of

catalysts, and further optimize them.