Journal
CHEMELECTROCHEM
Volume 6, Issue 6, Pages 1831-1837Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/celc.201801830
Keywords
cluster size and symmetry; CO2 reduction; density functional calculations; electrocatalysis; temperature
Categories
Funding
- Program of the Thousand Young Talents Plan
- National Natural Science Foundation of China [21673095, 51631004, 21503057]
- Program of Innovative Research Team (in Science and Technology) in University of Jilin Province
- Fundamental Research Funds for the Central Universities
- fund of World-class Universities and World-class Disciplines
- Program for JLU (Jilin University) Science and Technology Innovative Research Team [2017TD-09]
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Copper is a potential electrocatalyst for CO2 electroreduction, although controlling the selectivity towards hydrocarbons and CO is still a major challenge. It is known that Cu nanoparticles show a better performance for CO2 electro-reduction than bulk Cu. However, the roles of the size and symmetry of the Cu clusters as well as the temperature in the CO2-reduction process remain elusive, which hinders the development of advanced catalysts. In this study, the density functional theory (DFT) method is applied to investigate these factors. We find that the decrease of icosahedron Cu clusters' size but the increase of truncated octahedron Cu clusters' size contributes to the selectivity of CO2 reduction. In addition, the symmetry of Cu clusters modulates the selectivity of CO2 reduction at room temperature: the (111)-like surfaces prefer to produce hydrocarbons but the synergistic effect between (100)- and (111)- like ones favors the formation of CO, which are in reasonable agreement with the experimental measurements that distinct products are detected on different Cu nanoparticles during CO2 reduction. We also note that the increase of temperature is favorable to CO production. Our findings not only contribute to a thorough understanding of CO2 reduction on Cu clusters, but also provide clues for designing catalysts in future experiments.
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