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- W4307706267 abstract "Catalytic conversion of the greenhouse gas CO 2 into value-added chemicals and fuels is highly beneficial to the environment, the economy, and the global energy supply. Metal–organic frameworks (MOFs) are promising catalysts for this purpose due to their uniquely high structural and chemical tunability. In the catalyst discovery process, computational chemistry has emerged as an essential tool as it can not only aid in the interpretation of experimental observations but also provide atomistic-level insights into the catalytic mechanism. This Mini Review summarizes recent computational studies on MOF-catalyzed CO 2 conversion through different types of reactions, discusses about the usage of various computational methods in those works, and provides a brief perspective of future works in this field." @default.
- W4307706267 created "2022-11-05" @default.
- W4307706267 creator A5070659812 @default.
- W4307706267 date "2022-10-28" @default.
- W4307706267 modified "2023-10-01" @default.
- W4307706267 title "Recent advances in computational study and design of MOF catalysts for CO2 conversion" @default.
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- W4307706267 doi "https://doi.org/10.3389/fenrg.2022.1016406" @default.
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