期刊
CHEMELECTROCHEM
卷 1, 期 5, 页码 933-939出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/celc.201300200
关键词
carbon; density functional calculations; electron transfer; radicals; oxygen-terminated diamond
资金
- Deutsche Forschungsgemeinschaft [Schm 344/34-1,2, Sa 1770/1-1,2, FOR 1376]
- DAAD (Deutscher Akademischer Austauschdienst, Germany)
- MINCYT (Ministerio de Ciencia, Tecnologia e Inovacion Productiva, Argentina)
- CONICET (Consejo Nacional de Investigaciones Cientificas y Tecnicas)
The structure and energetics of two types of oxygen-terminated diamond surfaces, the keto and ether configurations, were investigated by density The structure and energetics of two types of oxygen-terminated diamond surfaces, the keto and ether configurations, were investigated by density functional theory. To explore OH generation, we studied the approach of a hydroxyl radical to these surfaces. The OH radical strongly interacted with the ether-type surface, whereas the radical was repelled in the keto configuration. The kinetics of OH generation in alkaline solutions (OH- <-> OH + e(-)) on oxygen-terminated diamond electrodes was investigated in light of the theory of catalyzed electron transfer. Our results suggested that the electron transfer occurs in the outer-sphere mode with an activation energy of 0.5 eV.
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