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Directing CO₂ electroreduction pathways for selective C₂ product formation using single-site doped Cu catalysts

Zhengyuan Li1, Peng Wang2, Xiang Lyu3, Vamsi Krishna Reddy Kondapalli4, Shuting Xiang5, Juan D. Jimenez6, Lu Ma7, Takeshi Ito1, Tianyu Zhang1, Jithu Raj1, Yanbo Fang4, Yaocai Bai3, Jianlin Li3, Alexey Serov3, Vesselin Shanov1,4, Anatoly I. Frenkel5,6, Sanjaya D. Senanayake6, Yang Shize8*, Thomas Senftle2*, Jingjie Wu1*

1 Department of Chemical and Environmental Engineering, University of Cincinnati, Cincinnati, OH 45221, USA

2 Department of Chemical and Biomolecular Engineering, Rice University, Houston, TX 77005, USA

3 Electrification and Energy Infrastructures Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA

4 Department of Mechanical and Materials Engineering, University of Cincinnati, Cincinnati, OH 45221, USA

5 Department of Materials Science and Chemical Engineering, Stony Brook University, Stony Brook, NY 11794, USA

6 Chemistry Division, Brookhaven National Laboratory, Upton, NY 11973, USA

7 National Synchrotron Light Source II, Brookhaven National Laboratory, Upton, NY 11971, USA

8 Eyring Materials Center, Arizona State University, Tempe, AZ 85287, USA

* Corresponding authors emails: shize.yang@asu.edu, tsenftle@rice.edu, jingjie.wu@uc.edu
DOI10.24435/materialscloud:4b-cf [version v1]

Publication date: Nov 30, 2023

How to cite this record

Zhengyuan Li, Peng Wang, Xiang Lyu, Vamsi Krishna Reddy Kondapalli, Shuting Xiang, Juan D. Jimenez, Lu Ma, Takeshi Ito, Tianyu Zhang, Jithu Raj, Yanbo Fang, Yaocai Bai, Jianlin Li, Alexey Serov, Vesselin Shanov, Anatoly I. Frenkel, Sanjaya D. Senanayake, Yang Shize, Thomas Senftle, Jingjie Wu, Directing CO₂ electroreduction pathways for selective C₂ product formation using single-site doped Cu catalysts, Materials Cloud Archive 2023.186 (2023), https://doi.org/10.24435/materialscloud:4b-cf


This dataset includes all the atomic coordinates of the optimized computational models from electronic structure calculations reported in the manuscript. In this work, we highlight that single-site noble metal dopants on the Cu surface can influence C–O bond dissociation in a key selectivity-determining intermediate (e.g., oxygen-bound *CH₂CHO), which in turn direct the post-C–C coupling pathways to ethylene versus ethanol. Combining theoretical and experimental analyses, we demonstrate that the favorability of C–O bond scission is controlled by the oxygen affinity of the metal dopant on the Cu catalyst. We find that the selectivity ratio of ethylene-to-ethanol displays a volcano relationship with respect to the oxygen binding strength on the doped surfaces.

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95.7 KiB All relaxed structures in format of POSCAR/CONTCAR.


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External references

Zhengyuan Li, Peng Wang, et al. Directing CO2 Electroreduction Pathways for Selective C2 Product Formation Using Single-Site Doped Cu Catalysts. Nature Chemical Engineering (2024) (accepted)


CO2 electroreduction Single-site doped catalysts Selectivity

Version history:

2023.186 (version v1) [This version] Nov 30, 2023 DOI10.24435/materialscloud:4b-cf