Structure–Energy Relationship Prediction of the HZSM-5 Zeolite with Different Acid Site Distributions by the Neural Network Model

Abstract

Zeolites are a very important family of catalysts. The catalytic activity of zeolites depends on the distribution of acid sites, which has been extensively studied. However, the relationship between the acid site distribution and catalytic efficiency remains unestablished. An onerous computational burden can be imposed when static calculations are applied to analyze the relationship between a catalyst structure and its energy. To resolve this issue, the current work uses neural network (NN) models to evaluate the relationship. By taking the typical HZSM-5 zeolite as an example, we applied the provided atomic coordinates to predict the energy. The network performances of the artificial neural network (ANN) and high-dimensional neural network (HDNN) are compared using the trained results from a dataset containing the identical number of acid sites. Furthermore, the importance of the feature is examined with the aid of a random forest model to identify the pivotal variables influencing the energy. In addition, the HDNN is employed to forecast the energy of an HZSM-5 system with varying numbers of acid sites. This study emphasizes that the energy of zeolites can be rapidly and accurately predicted through the NN, which can assist our understanding of the relationship between the structure and properties, thereby providing more accurate and efficient methods for the application of zeolite materials.