...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Catalysis science & technology >Hydrodeoxygenation of guaiacol over bimetallic Fe-alloyed (Ni, Pt) surfaces: reaction mechanism, transition-state scaling relations and descriptor for predicting C-O bond scission reactivity
【24h】

Hydrodeoxygenation of guaiacol over bimetallic Fe-alloyed (Ni, Pt) surfaces: reaction mechanism, transition-state scaling relations and descriptor for predicting C-O bond scission reactivity

机译：在双金属Hydrodeoxygenation愈创木酚的Fe-alloyed(镍、Pt)表面:反应机理,过渡态比例关系和描述符预测切断债券分离反应

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

摘要

We examine the initial hydrodeoxygenation (HDO) of guaiacol on bimetallic NiFe(111) and PtFe(111) using the density functional theory. Our results show that on NiFe(111), direct C-aryl-O bond breaking and dehydrogenation are preferred over hydrogenation, while on PtFe(111), hydrogenation and dehydrogenation are preferred over C-aryl-O bond breaking. Catechol is the major product of guaiacol HDO on both Fe-alloyed surfaces via dehydrogenation of methoxy (OCH3) followed by O-CH2 bond scission being promoted by oxophilic Fe alloying. In comparison, the removal of the oxo functional group of guaiacol (i.e., C-aryl(alpha)-OH, C-aryl(beta)-OCH3 and C-aryl(beta) O-CH3 bond breaking) on both Fe-alloyed surfaces is more facile energetically than those on monometallic Ni(111) and Pt(111) owing to oxophilic Fe active surface sites. It is confirmed that the C-O bond length of adsorbed intermediates can serve as a good descriptor for predicting the C-O bond scission reactivity of the lignin-derived phenolic compounds on metal surfaces depending on C-O bond scission types.
机译：我们检查初始hydrodeoxygenation (HDO)愈创木酚对双金属镍铁(111)和聚四氟乙烯(111)使用密度泛函理论。显示在镍铁(111),直接C-aryl-O债券打破和脱氢是首选在聚四氟乙烯加氢,(111),加氢在C-aryl-O和脱氢是首选键断裂。愈创木酚HDO Fe-alloyed表面通过甲氧基脱氢(甲基)紧随其后O-CH2键断开被oxophilic提升铁的合金。含氧的官能团的愈创木酚(例如,C-aryl(α)-哦,C-aryl(β)甲基和C-aryl(β)O-CH3债券打破)大力Fe-alloyed表面更容易比单本位制的倪(111)和Pt (111)由于oxophilic铁活性表面网站。证实,吸附的碳氧键长中间体可以作为很好的描述符预测的切断债券分离反应金属lignin-derived酚类化合物表面根据切断键断开类型。

著录项

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