A density functional theory study of propylene epoxidation on RuO2(110) surface
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- 作者：Deniz Onay Atmacaa ; Derya Dü ; zenlia ; b ; M. Olus Ozbekc ; Isik Onala ; ional@metu.edu.tr" class="auth_mail" title="E-mail the corresponding author ; duzenlid@gmail.com" class="auth_mail" title="E-mail the corresponding author
- 关键词：DFT ; RuO2 ; Propylene epoxidation
- 刊名：Applied Surface Science
- 出版年：2016
- 出版时间：1 November 2016
- 年：2016
- 卷：385
- 期：Complete
- 页码：99-105
- 全文大小：1309 K
文摘
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RuO2 is a catalyst candidate for the selective propylene epoxidation through a direct path.
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Electrophilic weakly bound oxygen species with low coordination number enable the Eley-Rideal mechanism and have higher activity for epoxidation.
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Eley-Rideal mechanism shows better selectivity for PO compared to Langmuir-Hinshelwood mechanism.
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High PO formation depends on the surface saturation of weakly bound oxygen species.