1results about How to "Suitable for practical application" patented technology

The application discloses a design method and system of a two-dimensional material loaded metal monatomic catalyst, comprising the following steps: firstly, generating a substrate structure by using a random strategy, a space group and graph theory; then, removing and optimizing the substrate structure according to atomic environment and lattice constant comparison; then, confirming a stable substrate structure by using a density functional perturbation theory method and ab initio molecular dynamics calculation; then, loading a monatomic transition metal on the substrate to obtain a monatomic catalyst model, and constructing a catalyst attribute database by using first principle calculation; finally, designing a monatomic catalyst by machine learning and database interpretation analysis. The application can quickly obtain a target two-dimensional material loaded metal monatomic catalyst by combining high-throughput screening method, first principle calculation and machine learning.