催化作用
化学
羟甲基
醛
群(周期表)
有机化学
四氢呋喃
甲基
立体化学
药物化学
溶剂
作者
Wei Tai,Shuai Fu,Ting‐Hao Liu,Hua‐Qing Yang,Changwei Hu
出处
期刊:Chemsuschem
[Wiley]
日期:2022-03-11
卷期号:15 (13)
被引量:8
标识
DOI:10.1002/cssc.202200174
摘要
A W4 C2 cluster was used to model a W2 C catalyst with the armchair model of activated carbon support, noted as W4 C2 /AC. Over W4 C2 /AC, the mechanism for the hydrogenation of both -H2 OH and -CHO groups in 5-hydroxymethylfurfural (HMF) was theoretically studied in tetrahydrofuran at GGA-PBE/DNP level. 5-Methylfurfural was the major product from only hydrodehydration of the -CH2 OH group, whereas 2,5-dihydroxymethylfuran was the minor product from the hydrogenation of both -CH2 OH and -CHO groups. The rate-determining steps were concerned with the -C(H)2 -H bond formation for the hydrodehydration of -CH2 OH group, and the -(OH)(H)-H bond formation for the hydrogenation of -CHO group. Kinetically, W-sites promoted the hydrodehydration of -CH2 OH group and inhibited the hydrogenation of -CHO group. This stemmed from the strong Lewis acidity of W-sites, which easily accepted the lone-pair electrons of the oxygen atom in the -C(OH)(H)- group, making -C(OH)(H)-H bond formation hard, and hampering the hydrogenation of the -CHO group.
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