An AM1 Study of Decomposition of Ozone on a Cu(110) Surface |
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| Authors: | Jianjun Lin Tsuyoshi Nakajima |
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| Affiliation: | Laboratory of catalysis, Graduate School of Science and Technology, Shinshu University , 4-17-1 Wakasato, Nagano-city, 380-8553, Japan E-mail: catalin@gipwc.shinshu-u.ac.jp |
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| Abstract: | The decomposition of ozone on a Cu(l10) surface has been studied using AM1 method. O3 probably adsorbs on Cu(l10) to decompose into a molecular oxygen and an adsorbed atomic oxygen species, an adsorbed atomic oxygen reacts with O3 to form an O4 -intermediate, and O4 - decomposes into two oxygen molecules. Intermediates, O3 -, O4 - and O2 - are presumably involved in this process. Adsorbed atomic oxygen species are concluded to be stable on a Cu(l10) surface and to have low reactivity to O3, which agrees with the experimental results in literature. |
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| Keywords: | AMI Method Catalytic Ozone Decomposition Cu(l10) surface Intermediate Ozone |
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