DFT study of the water gas shift reaction on Ni(111), Ni(100) and Ni(110) surfaces
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- 作者：Abas Mohsenzadeh abas.mohsenzadeh@hb.se" class="auth_mail" title="E-mail the corresponding author ; Tobias Richards tobias.richards@hb.se" class="auth_mail" title="E-mail the corresponding author ; Kim Bolton ; kim.bolton@hb.se" class="auth_mail" title="E-mail the corresponding author
- 关键词：Water gas shift reaction ; DFT ; Nickel ; Ni(111) ; Ni(100) ; Ni(110)
- 刊名：Surface Science
- 出版年：2016
- 出版时间：February 2016
- 年：2016
- 卷：644
- 期：Complete
- 页码：53-63
- 全文大小：1236 K
文摘
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The water gas shift reaction was examined on Ni(111), Ni(100) and Ni(110) surfaces.
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The results reveal that these energies are sensitive to the surface structure.
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The reaction occurs mainly via the direct pathway on all three surfaces.
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The reaction is fastest on Ni(100) if O species are present on the surfaces.