Moin Khwaja^1*, Takuya Harada¹

1 School of Chemical Science and Engineering, Tokyo Institute of Technology, Meguro-ku, Tokyo, Japan

* Corresponding authors emails: moinkhwaja1997@gmail.com

DOI10.24435/materialscloud:46-31 [version v1]

Publication date: Sep 19, 2024

How to cite this record

Moin Khwaja, Takuya Harada, High-throughput screening of nano-hybrid metal–organic-frameworks for photocatalytic CO₂ reduction, Materials Cloud Archive 2024.139 (2024), https://doi.org/10.24435/materialscloud:46-31

Description

Photocatalytic conversion of CO₂ into fuel feed stocks is a promising method for sustainable fuel production. A highly attractive class of materials, inorganic-core@metal–organic-framework heterogeneous catalysts, boasts a significant increase in catalytic performance when compared to the individual materials. However, due to the ever-expanding chemical space of inorganic-core catalysts and metal–organic frameworks (MOFs), identification of these optimal heterojunctions is difficult without appropriate computational screening. In this work, a novel high-throughput screening method of nano-hybrid photocatalysts is presented by screening 65'784 inorganic-core materials and 20'375 MOF-shells for their ability to reduce CO₂ based on their synthesizability, aqueous stability, visible light absorption, and electronic structure; the passing materials were then paired based on their electronic structure to create novel heterojunctions. The results showed 58 suitable inorganic-core materials and 204 suitable MOFs ranging from never-beforesynthesized catalysts to catalysts that have been overlooked for their photocatalytic ability. These materials lay a new foundation of photocatalysts that have passed theoretical requirements and can significantly increase the rate of catalyst discovery.

Materials Cloud sections using this data

Files

File name	Size	Description
Heterojunction-Metal-Organic-Framework-Photocataysts-main.zip MD5md5:f220d367db7d148e4be8dc3c7f252a87	9.7 MiB	Code for the high-throughput screening

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External references

Keywords

core@shell metal-organic frameworks photocatalyst