The Importance of Metal‐Organic Framework Linker Atoms for CO 2 Reduction: A DFT Study
Source abstract
Abstract
ABSTRACT Although the metal within the secondary building unit of a metal‐organic framework is frequently studied as an active site, there is significantly less work exploring the linker effects. This work employs density functional theory (DFT) calculations to evaluate how linker atoms influence the carbon dioxide reduction reaction (CO 2 RR) in a series of 2D copper‐based metal‐organic frameworks (Cu MOFs). Regarding CO 2 RR selectivity, our results suggest that linker and copper single atoms preferentially facilitate *COOH and *OCHO intermediate formation, respectively, and that linker atoms facilitate H‐shuttling to metal sites. Further, we find that the three Cu MOFs featuring NH‐coordinated copper atoms exhibit the highest activity as predicted by DFT calculations. Analysis of the atomic electronic structure reveals linker electrostatics as a descriptor for CO 2 activation and proton adsorption.
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Research context
OpenAlex topics: Metal-Organic Frameworks: Synthesis and Applications · Carbon Dioxide Capture Technologies · Carbon dioxide utilization in catalysis
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Department of Chemistry Simon Fraser University Burnaby Canada
Funding
Canada Research Chairs
References (100+)
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