High-Throughput Experimentation, Theoretical Modeling, and Human Intuition: Lessons Learned in Metal-Organic-Framework-Supported Catalyst Design.

ABSTRACT: We have screened an array of 23 metals deposited onto the metal-organic framework (MOF) NU-1000 for propyne dimerization to hexadienes. By a first-of-its-kind study utilizing data-driven algorithms and high-throughput experimentation (HTE) in MOF catalysis, yields on Cu-deposited NU-1000 were improved from 0.4 to 24.4%. Characterization of the best-performing catalysts reveal conversion to hexadiene to be due to the formation of large Cu nanoparticles, which is further supported by reaction mechanisms calculated with density functional theory (DFT). Our results demonstrate both the strengths and weaknesses of the HTE approach. As a strength, HTE excels at being able to find interesting and novel catalytic activity; any a priori theoretical approach would be hard-pressed to find succ

SUBMITTER: McCullough KE 

PROVIDER: S-EPMC9951283 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature