CO2 activation at atomically dispersed Si sites of N-doped graphenes: Insight into distinct electron mechanisms from first-principles calculations
Two types of single-atom Si-embedded N-doped graphene sheets, denoted as SiNxC3−x and SiNxC4−x, were designed for CO2 activation and electroreduction. The first-principles calculations show that CO2 can be chemically adsorbed at the single-atom Si sites of SiN1C2, SiN2C1, SiN3C0, SiN3C1, and SiN4C0...
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| Main Authors: | , |
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| Format: | article |
| Language: | EN |
| Published: |
AIP Publishing LLC
2021
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| Subjects: | |
| Online Access: | https://doaj.org/article/5596540b9f574a43b2c4d07e3832724e |
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