Accelerate Synthesis of Metal-Organic Frameworks by a Robotic Platform and Bayesian Optimization.

Abstract

Synthesis of materials with desired structures, e.g., metal-organic frameworks (MOFs), involves optimization of highly complex chemical and reaction spaces due to multiple choices of chemical elements and reaction parameters/routes. Traditionally, realizing such an aim requires rapid screening of these nonlinear spaces by experimental conduction with human intuition, which is quite inefficient and may cause errors or bias. In this work, we report a platform that integrates a synthesis robot with the Bayesian optimization (BO) algorithm to accelerate the synthesis of MOFs. This robotic platform consists of a direct laser writing apparatus, precursor injecting and Joule-heating components. It can automate the MOFs synthesis upon fed reaction parameters that are recommended by the BO algorithm. Without any prior knowledge, this integrated platform continuously improves the crystallinity of ZIF-67, a demo MOF employed in this study, as the number of operation iterations increases. This work represents a methodology enabled by a data-driven synthesis robot, which achieves the goal of material synthesis with targeted structures, thus greatly shortening the reaction time and reducing energy consumption. It can be easily generalized to other material systems, thus paving a new route to the autonomous discovery of a variety of materials in a cost-effective way in the future.