文献类型：期刊文献

英文题名：Study on the catalytic hydrodeoxygenation of lignin dimers: Adsorption properties and linkages cleavage

作者：Yan, Bochao[1,2];Ding, Wenbin[1,2];Shi, Gaojie[1,2];Lin, Xiaoyu[1,2];Zhang, Suping[1,2]

机构：[1]East China Univ Sci & Technol, Engn Res Ctr Resource Utilizat Carbon Containing W, Minist Educ, 130 Meilong Rd, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Res Ctr Biomass Energy, Sch Resources & Environm Engn, 130 Meilong Rd, Shanghai 200237, Peoples R China

年份：2024

卷号：394

外文期刊名：BIORESOURCE TECHNOLOGY

收录：;EI(收录号：20240315405599);WOS:【SCI-EXPANDED(收录号:WOS:001154497300001)】；

基金：This work was supported financially by the National Key R & D Program of China (2022YFC3902504) . The Shanghai Post-doctoral Excellence Program (No. 2022171) .

语种：英文

外文关键词：Adsorption - Catalysts - Density functional theory - Iron alloys - Lignin

摘要：Production of mono -phenols through hydrodeoxygenation is one of the most promising routes for value-added lignin valorization. However, the adsorption characteristic of key intermediates and hydrodeoxygenation mechanism of key linkages in lignin have received inadequate attentions. In this paper, experiments combined with density functional theory calculations were done to explore the adsorption and catalytic HDO mechanism of lignin dimers. It was found that NiFe (1 1 1)-Mo2C(0 0 1) had a better ability on linkages activation, and showed stronger adsorption on C--O containing intermediates, which was favor for further hydrodeoxygenation. Moreover, the calculation results certificated the cleavage of beta-O-4 was prior to the hydrodeoxygenation of C--O, and the hydrodeoxygenation of beta-O-4 included a H & sdot; addition to O atom before the C -O cleavage. Finally, the elementary reactions energy barriers were efficiently reduced by NiFe(1 1 1)-Mo2C (001) catalyst during the hydrodeoxygenation reactions, which elucidated the superior performance of NiFe catalyst. This work provides a theoretical basis on efficient lignin utilization.