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• W3021200515 endingPage "e1759830" @default.
• W3021200515 startingPage "e1759830" @default.
• W3021200515 abstract "Density functional theory calculations are performed to probe reaction pathways of N2O reduction by CO molecule catalysed over Si-doped C3N (Si-C3N) nanosheets. According to our results, a single Si atom can be stabilised above the C- or N-vacancy site of C3N due to the formation of strong Si-N or Si-C covalent bonds. The reduction of N2O over Si-C3N is characterised as a two-step process. First, N2O is dissociated to N2 and an activated oxygen atom (Oads) without an energy barrier. Then, the Oads moiety is removed by CO molecule by overcoming negligible activation energy." @default.
• W3021200515 created "2020-05-13" @default.
• W3021200515 creator A5038192104 @default.
• W3021200515 creator A5065768681 @default.
• W3021200515 date "2020-05-07" @default.
• W3021200515 modified "2023-09-23" @default.
• W3021200515 title "Si-doped C₃N monolayers as efficient single-atom catalysts for the reduction of N₂O: a computational study" @default.
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• W3021200515 doi "https://doi.org/10.1080/00268976.2020.1759830" @default.
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