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Volume 25 (2), 2022, 103755

Promising and efficient lignin degradation versatile strategy based on DFT calculations

Zichen Wang1, Mingtian Hao1, Xiaoyu Li1, Beibei Zhang1, Mingyang Jiao2,3, Bo-Zhen Chen1,4

School of Chemical Sciences, University of Chinese Academy of Sciences, No. 19A, Yuquan Road, Beijing 100049, P. R. China.


The extraction of higher-value products from lignin degradations under mild conditions is a challenge. Previous research reported efficient two-step oxidation and reduction strategies for lignin degradation, which has great significance to lignin degradation. In this paper, the mechanism about the C-O bond cleavage of lignin with and without Cα oxidations has been studied systematically. Our calculation results show that the degradation of anionized lignin with Cα oxidations is kinetically and thermodynamically feasible. In addition, the calculations predict that the anionized lignin compounds without Cα oxidation also could be degraded under mild conditions. Moreover, we propose special lignin catalytic degradation systems containing the characteristic structure of “double hydrogen bonds.” The double hydrogen bonds structure could further decrease the energy barriers of the C-O bond cleavage reaction. This provides a versatile strategy to design novel lignin degradation.

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