Hydrogenation mechanisms of cinnamaldehyde over M<sub>13</sub>(M=Au, Pt) clusters

CAO Genting; XUE Jilong; XIAO Xuechun; NI Zheming

doi:10.11949/j.issn.0438-1157.20151297

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Hydrogenation mechanisms of cinnamaldehyde over M₁₃(M=Au, Pt) clusters

更新时间：2025-12-10

- Hydrogenation mechanisms of cinnamaldehyde over M₁₃(M=Au, Pt) clusters
- CIESC Journal Issue 4, Pages: 1333-1339(2016)
- 作者机构：
  
  1. 浙江海洋学院海洋科学与技术学院,浙江,舟山,316004
  2. 浙江工业大学化学工程学院,浙江,杭州,310014
- 作者简介：
- 基金信息：
- DOI：10.11949/j.issn.0438-1157.20151297
  CLC： 641
- Online First：05 April 2016，
  
  Published：05 April 2016
- 稿件说明：
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CAO Genting, XUE Jilong, XIAO Xuechun, et al. Hydrogenation mechanisms of cinnamaldehyde over M₁₃(M=Au, Pt) clusters[J]. CIESC Journal, 2016, (4): 1333-1339. DOI: 10.11949/j.issn.0438-1157.20151297.
DOI：

CAO Genting, XUE Jilong, XIAO Xuechun, et al. Hydrogenation mechanisms of cinnamaldehyde over M₁₃(M=Au, Pt) clusters[J]. CIESC Journal, 2016, (4): 1333-1339. DOI: 10.11949/j.issn.0438-1157.20151297. DOI：

摘要

采用密度泛函理论系统地研究了肉桂醛在正二十面体M13(M=Au

Pt)团簇上的选择性加氢反应机理(C=O

C=C以及1

4共轭加成机理)。在稳定吸附构型的基础上

通过Complete LST/QST方法探索肉桂醛选择性加氢反应中各基元反应的过渡态

得到各反应的活化能和反应热。计算结果表明:肉桂醛在Au13团簇最可能发生1

4共轭加成得到烯醇

但烯醇很不稳定

会发生异构生成苯丙醛

反应总体放出热量;肉桂醛在Pt13团簇最可能发生C=O加成得到肉桂醇

肉桂醇进一步加氢得到饱和醇

反应总体吸收热量。

Abstract

The selective hydrogenation reaction mechanisms (C=O addition mechanism

C=C addition mechanism

and 1

4-conjugate addition mechanism) of cinnamaldehyde over M13(M=Au

Pt) were investigated using density functional theory. The transition states of each elementary reaction step in selective hydrogenation of cinnamaldehyde were explored by the complete LST/QST method on the basis of optimized stable adsorption configurations

hence the activation energy and reaction heat were obtained. The calculation results showed that on Au13 cluster

cinnamaldehyde most likely follows 1

4-conjugate addition mechanism to produce very unstable ENOL

and tautomerizes to benzenepropanal(HCAL)

of which the total hydrogenation process is almost exothermic. However

on Pt13 cluster

it most likely follows the C=O addition mechanism to generate cinnamyl alcohol(COL) followed by further hydrogenation to saturated alcohols

of which the total hydrogenation process is almost endothermic.

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Hydrogenation mechanisms of cinnamaldehyde over M13(M=Au, Pt) clusters

DOI：10.11949/j.issn.0438-1157.20151297

摘要

Abstract

关键词

Keywords

references

Hydrogenation mechanisms of cinnamaldehyde over M₁₃(M=Au, Pt) clusters