A Potential Roadmap to Integrated Metal Organic Framework Artificial Photosynthetic Arrays. Journal of the American Chemical Society Metal organic frameworks (MOFs), a class of coordination polymers, gained popularity in the late 1990s with the efforts of Omar Yaghi, Richard Robson, Susumu Kitagawa, and others. The intrinsic porosity of MOFs made them a clear platform for gas storage and separation. Indeed, these applications have dominated the vast literature in MOF synthesis, characterization, and applications. However, even in those early years, there were hints to more advanced applications in light-MOF interactions and catalysis. This perspective focuses on the combination of both light-MOF interactions catalysis: MOF artificial photosynthetic assemblies. Light absorption, charge transport, HO oxidation, and CO reduction have all been previously observed in MOFs; however, work toward a fully MOF-based approach to artificial photosynthesis remains out of reach. Discussed here are the current limitations with MOF-based approaches: diffusion through the framework, selectivity toward high value products, lack of integrated studies, and stability. These topics provide a roadmap for the future development of fully integrated MOF-based assemblies for artificial photosynthesis. 10.1021/jacs.2c04144

Metal-Organic Framework Membrane Constructor: A Tool for High-Throughput Construction of Metal-Organic Framework Membrane Models. Journal of chemical information and modeling With the rapid development of metal-organic framework (MOF) membranes for separation applications, computational screening of their separation performance has attracted increasing interest in the design and fabrication of such materials. Although bulk crystal models in MOF databases are often used to represent MOF membrane structures, membrane models in slab geometries are still essential for researchers to simulate the separation performance, particularly to understand the effects of the surface/interface structure, pore sieving, and exposed lattice plane on guest permeability. However, to date, no database or method has been established to provide researchers with numerous membrane models, restricting the further development of related theoretical studies. Herein, we propose an algorithm and develop a tool called the "MOF-membrane constructor" to realize the high-throughput construction of membrane models based on the MOF crystal structures. Using this tool, membrane models can be generated with desired sizes, reasonable surface terminations, and assigned exposed crystal planes. The tool can also deduce the most prominent surface in the Bravais-Friedel-Donnay-Harker morphology or identify the pores in MOF crystals and automatically determine an exposed plane for each membrane model. Thus, an MOF-membrane database can be established rapidly according to user simulation requirements. This study can considerably improve the efficiency of building MOF membrane models and may be beneficial for the future development of simulation studies on MOF membranes. 10.1021/acs.jcim.3c01678