• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Applied Surface Science >Adsorption of 2-propanol on MgO surface: A combined experimental and theoretical study
【24h】

Adsorption of 2-propanol on MgO surface: A combined experimental and theoretical study

机译：2-丙醇在MgO表面的吸附：实验与理论相结合的研究

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The adsorption of 2-propanol (or isopropanol) on MgO was studied using infrared (IR) spectroscopy and density functional theory (DFT) simulations. The analysis of IR spectra indicates that the molecule can adsorb either molecularly or dissociatively. DFT calculations show that the adsorption mode depends on the active site of the catalyst. While on perfect terrace it adsorbs non-dissociatively, on edge and on threefold coordinated O anion (O-corner sites) the adsorption occurs dissociatively by breaking the O-H bond without activation barrier giving 2-propoxide and a surface hydroxyl group. Calculations also suggest that vacant oxygen centers on terrace, edge and corner are also possible sites for non-dissociative adsorption. On Mg ions located at corners the adsorption is strong but non-dissociative, while on a Mg vacancy at the same position the molecule easily dissociates. Frequency modes are also calculated and compared in detail with experimental IR spectra. (C) 2014 Elsevier B.V. All rights reserved.
机译：使用红外（IR）光谱和密度泛函理论（DFT）模拟研究了2-丙醇（或异丙醇）在MgO上的吸附。红外光谱分析表明该分子可以分子吸附或解离吸附。 DFT计算表明，吸附模式取决于催化剂的活性部位。在完美的平台上，它非解离地吸附，在边缘和三重配位的O阴离子（O角位）上，吸附是通过破坏O-H键而解离而发生的，而没有激活屏障，不会产生2-丙氧基和表面羟基。计算还表明，梯田，边缘和拐角处的空缺氧中心也是非离解吸附的可能位置。在位于拐角处的Mg离子上，吸附很强，但不会解离，而在同一位置的Mg空位上，分子很容易解离。还可以计算频率模式，并将其与实验红外光谱进行详细比较。 （C）2014 Elsevier B.V.保留所有权利。

著录项

  • 来源
    《Applied Surface Science》 |2015年第1期|268-276|共9页
  • 作者

    Fuente Silvia A.; Ferretti Cristian A.; Domancich Nicolas F.; Diez Veronica K.; Apesteguia Carlos R.; Isabel Di Cosimo J.; Ferullo Ricardo M.; Castellani Norberto J.;

  • 作者单位

    UNS CONICET, Dept Phys, Grp Mat & Catalyt Syst GMSC, RA-8000 Bahia Blanca, Buenos Aires, Argentina;

    UNL CONICET, INCAPE, Catalysis Sci & Engn Res Grp GICIC, RA-3000 Santa Fe, Argentina;

    UNS CONICET, Dept Phys, Grp Mat & Catalyt Syst GMSC, RA-8000 Bahia Blanca, Buenos Aires, Argentina;

    UNL CONICET, INCAPE, Catalysis Sci & Engn Res Grp GICIC, RA-3000 Santa Fe, Argentina;

    UNL CONICET, INCAPE, Catalysis Sci & Engn Res Grp GICIC, RA-3000 Santa Fe, Argentina;

    UNL CONICET, INCAPE, Catalysis Sci & Engn Res Grp GICIC, RA-3000 Santa Fe, Argentina;

    Univ Nacl Sur, Dept Chem, INQUISUR, RA-8000 Bahia Blanca, Buenos Aires, Argentina;

    UNS CONICET, Dept Phys, Grp Mat & Catalyt Syst GMSC, RA-8000 Bahia Blanca, Buenos Aires, Argentina;

  • 收录信息
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    2-Propanol; Adsorption; MgO; FTIR; DFT; Cluster;

    机译：2-丙醇;吸附;MgO;FTIR;DFT;团簇;

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号