HTCS integrates various computational tools and techniques to screen candidate materials. The process typically involves:
1. Database Generation: Creating a comprehensive database of potential catalysts, including their structures and properties. 2. Computational Methods: Employing methods such as density functional theory (DFT), molecular dynamics, and machine learning to predict the performance of each candidate. 3. Screening Criteria: Defining criteria for evaluating catalysts, such as activity, selectivity, stability, and cost. 4. Ranking and Selection: Ranking the candidates based on their predicted performance and selecting the most promising ones for further experimental validation.
