| 引用本文格式: Zhang Xing-Yun,Zhou Guang-Li,Shi Yun. Study on the mechanism of hydrogenation reaction of 5-hydroxymethyl furfural on CuPd(111) [J]. J. At. Mol. Phys., 2025, 42: 041009 (in Chinese) [张兴云,周广丽,石云. 5-羟甲基糠醛在CuPd(111)上的加氢反应机理研究 [J]. 原子与分子物理学报, 2025, 42(4): 041009] |
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| 5-羟甲基糠醛在CuPd(111)上的加氢反应机理研究 |
| Study on the mechanism of hydrogenation reaction of 5-hydroxymethyl furfural on CuPd(111) |
| 摘要点击 260 全文点击 304 投稿时间：2023-11-13 修订日期：2023-11-27 |
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| DOI编号
10.19855/j.1000-0364.2025.041009 |
| 中文关键词
5-羟甲基糠醛 活化能垒 反应热 |
| 英文关键词
5-hydroxymethylfurfural activation energy barrier reaction heat |
| 基金项目
临沂大学博士启动基金 |
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| 中文摘要
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| 采用密度泛函理论,利用包含零点能校正的PBE-D3方法研究了5-羟甲基糠醛在双金属催化剂CuPd(111)上表面的加氢还原反应,考虑了两种反应路径,第一种反应路径是侧链上的醛基氧首先发生加氢反应生成F-CHOH中间体,然后F-CHOH中间体继续加氢生成2,5-二羟甲基呋喃；第二种反应路径是侧链上的醛基碳先加氢原还原生成F-CH2O中间体,生成的F-CH2O进一步加氢还原生成2,5-二羟甲基呋喃. 计算了两种竞争反应路径的活化能垒和反应热,结果表明,5-羟甲基糠醛在CuPd(111)面加氢还原生成2,5-二羟甲基呋喃的最佳反应路径为：F-CHO? F-CHOH ?F-CH2OH. |
| 英文摘要
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| The hydrogenation-reduction reaction of 5-hydroxymethylfurfural on CuPd(111) surface was investigated by using the PBE-D3 method including zero-point energy corrections under density functional theory method. Two reaction paths were studied, the first reaction path begins with hydrogen addition to the oxygen atom of the aldehyde group leading to F-CHOH intermediate, followed by an addition of a hydrogen atom to F-CHOH to form 2,5-dimethylolfuran; the second reaction path is that the branched carbon on the aldehyde group is first hydrogenated to form the F-CH2O intermediate, and the resulting F-CH2O is further hydrogenated to produce 2,5-dihydroxymethylfuran. The activation energy barrier and reaction heat of the two competitive reaction paths were computed, and the results show that the best reaction path for the hydrogenation of 5-hydroxymethyl furfural to 2,5-dihydroxymethylfuran on the CuPd(111) surface is: F-CHO? F-CHOH ? F-CH2OH. |
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