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Mechanism of selective hydrogenation of cinnamaldehyde on Ni-Pt(111) with different structures: A comparative study
Chemical Physics Letters ( IF 2.8 ) Pub Date : 2019-12-28 , DOI: 10.1016/j.cplett.2019.137049
Yue Meng , Shengjie Xia , Xiaobo Zhou , Guoxiang Pan

The mechanism of incomplete hydrogenation of cinnamaldehyde (CAL) on NiPtPt(111) and PtNiPt(111) surfaces were studied and compared with Pt(111). The calculation results show that CAL has a high energy barrier for the hydrogenation of O1 on NiPtPt(111) surface, and preferentially hydrogenate C4 atom to produce the MS4 intermediate, and then hydrogenate C3 or O1 to produce phenylpropanal (HCAL) or phenylpropenol (ENOL). CAL is relatively easy to hydrogenate C=O to obtain cinnamyl alcohol (COL) on PtNiPt(111). The activation energy required for each elementary reaction is lower than that of Pt(111) surface. Doping of Ni changes the catalytic performance for CAL hydrogenation.



中文翻译:

肉桂醛在不同结构的Ni-Pt(111)上的选择性加氢机理:比较研究

研究了肉桂醛(CAL)在NiPtPt(111)和PtNiPt(111)表面上不完全氢化的机理,并将其与Pt(111)进行了比较。计算结果表明,CAL对NiPtPt(111)表面的O 1氢化具有较高的能垒,优先氢化C 4原子以生成MS 4中间体,然后氢化C 3或O 1从而生成苯丙醛(HCAL )或苯基丙烯醇(ENOL)。CAL相对容易将C = O氢化以在PtNiPt(111)上获得肉桂醇(COL)。每个基本反应所需的活化能均低于Pt(111)表面的活化能。Ni的掺杂改变了CAL加氢的催化性能。

更新日期:2019-12-29
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