The Significance of the 'Insignificant': Non-covalent Interactions in CO2 Reduction Reactions with 3C-TM (TM=Sc-Zn) Single-Atom Catalysts

Lu, Linguo; Huang, Jingsong; Guerrero, Alvaro; Street, Ian; Mosali, Sriram; Sumpter, Bobby G.; Mustain, William E.; Chen, Zhongfang

doi:10.1002/cssc.202401957

Title: The Significance of the 'Insignificant': Non-covalent Interactions in CO₂ Reduction Reactions with 3C-TM (TM=Sc-Zn) Single-Atom Catalysts

Journal Article · 05 December 2024 · ChemSusChem

DOI: https://doi.org/10.1002/cssc.202401957 · OSTI ID:2481205

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^[2]; Guerrero, Alvaro ^[1];

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Univ. of Puerto Rico, San Juan, PR (United States)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)
Univ. of South Carolina, Columbia, SC (United States)

With energy shortages and excessive CO₂ emissions driving climate change, converting CO₂ into high-value-added products offers a promising solution for carbon recycling. We investigate CO₂ reduction reactions (CO2RR) catalyzed by 10 single-atom catalysts (SACs), incorporating weak non-covalent interactions, specifically lone pair-π and H-π interactions. The SACs, consisting of transition metals coordinated by three carbon atoms in a defective graphene substrate (3C-TM, TM=Sc-Zn), leverage these interactions to influence the energy fluctuations of intermediates and the limiting potentials of CO₂RR, without altering the overall reaction pathway. Further, our findings show that SACs based on early transition metals (Sc, Ti, V, Cr) can serve as catalysts for C₁ products, including HCOOH, HCHO, CH₃OH, and CH₄, while those based on Fe and Co are suitable for CO formation. Driving force analysis helps bridge theoretical results with experimental observations and propose a modified approach for assessing hydrogen evolution reactions (HER) competition. SACs based on Ni and Cu exhibit moderate HER tolerance, while early transition metals excel in selective CO₂ reduction. We also identify a linear scaling relationship between the free energies of *COOH and *CO. This study offers valuable insights for future experimental studies and large-scale computational screenings.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS); Energy Frontier Research Centers (EFRC) (United States). Center for Closing the Carbon Cycle; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0023427; SC0023418; AC02-05CH11231; AC05-00OR22725

OSTI ID:: 2481205

Journal Information:: ChemSusChem, Journal Name: ChemSusChem Journal Issue: 5 Vol. 18; ISSN 1864-5631

Publisher:: ChemPubSoc EuropeCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
CO2 reduction reaction
Density functional calculations
Non-covalent interactions
Scaling relations
Single-atom catalysts

Title: The Significance of the 'Insignificant': Non-covalent Interactions in CO2 Reduction Reactions with 3C-TM (TM=Sc-Zn) Single-Atom Catalysts

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References (79)

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Title: The Significance of the 'Insignificant': Non-covalent Interactions in CO₂ Reduction Reactions with 3C-TM (TM=Sc-Zn) Single-Atom Catalysts