A comparative DFT study of HCHO decomposition on different terminations of the Co3O4(110) surface.
Dalton Trans
; 53(29): 12381-12389, 2024 Jul 23.
Article
em En
| MEDLINE
| ID: mdl-38995145
ABSTRACT
Density functional theory calculations have been performed to compare the HCHO decomposition on Co3O4(110)-A and (110)-B terminations. The results showed that the energy barriers of the two C-H bond cleavages of HCHO on the (110)-A termination were lower than those on the (110)-B termination, suggesting that the (110)-A termination had stronger HCHO decomposition ability than the (110)-B termination. Electronic structures revealed that the stronger HCHO decomposition ability of the (110)-A termination might be ascribed to the strong covalent bond between HCHO and the (110)-A termination, as well as the higher d-band center of Co3+ ions on the (110)-A termination. Furthermore, we proposed that the preparation of Co3O4 under oxygen-rich growth conditions was beneficial to HCHO decomposition because the (110)-A termination was more stable under oxygen-rich conditions.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Dalton Trans
Assunto da revista:
QUIMICA
Ano de publicação:
2024
Tipo de documento:
Article
País de publicação:
ENGLAND
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ESCOCIA
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GB
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GREAT BRITAIN
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INGLATERRA
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REINO UNIDO
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SCOTLAND
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UK
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UNITED KINGDOM