Materials Genome Engineering-based Zeolite Materials Innovation and Industrial Applications

Weimin Yang *

State Key Laboratory of Green Chemical Engineering and Industrial Catalysis, Sinopec Shanghai Research Institute of Petrochemical Technology, Shanghai, 201208, China

ABSTRACT: The materials genome engineering (MGE) technology, based on the in-depth integration of "rational design - efficient experiment - data technology" and the whole process synergy, is a disruptive frontier technology that will accelerate the development of new materials. Catalytic materials are the cornerstone of the chemical industry. Facing the great demand for greenization and precision of chemical processes, it is of great significance to develop highly efficient catalytic materials with new structures. By breaking the traditional "trial and error" R&D mode, developing the MGE technology offers an important opportunity for the efficient innovation of such new catalytic materials.

In response to the "multi-phases, multi-states, and multi-scales" characteristics of catalytic materials and the complexity of the structure-activity relationships, developing the MGE is considered as a promising solution. However, it has experienced great technical challenges including high-throughput computational modeling, synthesis and characterization, and the establishment of catalytic material database. Major progresses in high-throughput calculations, experiments and characterizations have been achieved for the exploration of new catalytic materials synthesis. These progresses have been widely regarded as important frontiers and hot topics in the research of catalytic materials.

This article summarizes the important achievements and the trends of the MGE-based R&D of catalytic materials. Besides, the work done by our team using MGE technology to realize the design, fabrication, and industrial application of zeolitic catalysts is also introduced: (1) Through the key catalytic descriptor-based theoretical calculations and high-throughput experiments, an ultra-thin layered MWW-type nanosheet zeolite catalyst is designed, synthesized and scaled up. Based on this catalyst, a new generation of low-carbon catalyst for ethylbenzene production through liquid-phase alkylation of benzene with ethylene is developed and used in multiple ethylbenzene plants, which further decreases the energy consumption of the ethylbenzene production process. Aiming at the value-added utilization of dilute ethylene resources in refineries, a new morphology-oriented MFI zeolite catalyst is developed with the help of theory modelling. The new catalyst shows higher selectivity and longer service life. A complete set of ethylbenzene production technology is developed and commercialized, providing a new solution for the efficient utilization of petroleum resources. (2) The utilization of the 10 gram-scale whole process high-throughput synthesis system realizes the highly efficient screening for material exploration, preparation, and characterization, and its catalytic performance evaluation. Two novel zeolites, SCM-14 and SCM-15, are discovered and their framework type codes (FTC) SOR and SOV are approved by the Structure Committee of the International Zeolite Association. SOR is the first FTC assigned to a Chinese company. SCM-14 is scaled up and  shows an industrialization prospect with the promising catalytic performance on the double bond isomerization of butene.

The MGE technology will become the core technology for the development of new catalytic materials in the future, providing significant support for the solving the challenge of "resources and environment" in the chemical industry. The innovation of  MGE-based R&D technology and the R&D mode of amalgamation of industry, education, and research will bring new possibilities for the development of disruptive new materials.

Keywords: Materials Genome Engineering; high-throughput; zeolite; catalytic materials; green chemical engineering

Acknowledgements: National Key Research and Development Project – High Throughput Development and Application of Green and Highly Efficient New Materials for Chemical Catalysis (2017YFB0702800)