C鈥揌 Bond Activation of Methane via 蟽鈥揹 Interaction on the IrO2(110) Surface: Density Functional Theory Study

详细信息    查看全文

• 作者：Chia-Ching Wang ; Shih Syong Siao ; Jyh-Chiang Jiang
• 刊名：The Journal of Physical Chemistry C
• 出版年：2012
• 出版时间：March 15, 2012
• 年：2012
• 卷：116
• 期：10
• 页码：6367-6370
• 全文大小：251K
• 年卷期：v.116,no.10(March 15, 2012)
• ISSN：1932-7455

文摘

The adsorption and dissociation of methane on the IrO₂(110) surface were investigated by density functional theory calculations. The adsorption energy of methane obtained in this study is 鈭?.41 eV on the stoichiometric surface and 鈭?.63 eV on the oxygen-rich surface, which are significantly higher than those calculated recently on other different catalytic systems. Analyses from density of states and electron density difference show a special interaction between the C鈥揌 bonding orbital and the d_z² orbital of surface iridium atom. In addition, the first hydrogen atom abstraction of methane by the IrO₂(110) surface is a reaction with low barrier and high exothermic energy. The lower reaction barrier than the desorption energy indicates that the IrO₂(110) surface could provide not only high sticking coefficient but also high turnover frequency in methane dissociation reaction.