Oxidative Cleavage of the beta-O-4 Linkage of Lignin by Transition Metals: Catalytic Properties and the Performance of Density Functionals

Wang Jiaqi; Liu Lily; Wilson Angela K.

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Oxidative Cleavage of the beta-O-4 Linkage of Lignin by Transition Metals: Catalytic Properties and the Performance of Density Functionals

机译：过渡金属对木质素的β-O-4键的氧化裂解：催化性能和密度泛函的性能

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The catalytic degradation of lignin is of considerable interest because the depolymerization of lignin to small molecules is the initial step for the conversion of lignin to biofuels and other useful chemicals. Because of the complex structure of lignin, methoxyethane was used in this study as a representative model of the most common linkage within lignin, the beta-O-4 linkage. The completely renormalized coupled cluster with singles, doubles, and perturbative triples [CR-CCSD(T)] method was used to calculate the energetics of the C-O bond cleavage in methoxyethane by late 3d, 4d, and 5d transition metal atoms and to evaluate the performance of a set of density functionals (BLYP, B97D, TPSS, M06L, B3LYP, PBE0, M06, TPSSh, and B2PLYP) in predicting the reaction energetics.

机译：木质素的催化降解备受关注，因为木质素解聚为小分子是木质素转化为生物燃料和其他有用化学物质的起始步骤。由于木质素的复杂结构，本研究中使用甲氧基乙烷作为木质素中最常见的连接（即β-O-4连接）的代表模型。使用具有单重，双重和摄动三重态的完全重新归一化的偶合簇[CR-CCSD（T）]方法来计算3d，4d和5d晚过渡金属原子在甲氧基乙烷中裂解CO键的能级，并评估一组密度泛函（BLYP，B97D，TPSS，M06L，B3LYP，PBE0，M06，TPSSh和B2PLYP）的性能预测反应能。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2016年第5期|共10页
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Wang Jiaqi; Liu Lily; Wilson Angela K.;
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1. Oxidative Cleavage of the beta-O-4 Linkage of Lignin by Transition Metals: Catalytic Properties and the Performance of Density Functionals [J] . Wang Jiaqi, Liu Lily, Wilson Angela K. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2016,第5期

机译：过渡金属对木质素的β-O-4键的氧化裂解：催化性能和密度泛函的性能
2. C-O bond cleavage of dimethyl ether by transition metal ions: A systematic study on catalytic properties of metals and performance of DFT functionals [J] . Liu C., Peterson C., Wilson A.K. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2013,第24期

机译：过渡金属离子对二甲醚的C-O键裂解：金属催化特性和DFT功能性能的系统研究
3. Catalytic Properties of Near-Surface Alloy of Transition Metal in Aluminum: A Density Functional Theory Study of Structural and Electronic Properties [J] . M. M. Zheng, S. J. Li, Y. Su The journal of physical chemistry, C. Nanomaterials and interfaces . 2013,第47期

机译：铝中过渡金属近表面合金的催化性能：结构和电子性能的密度泛函理论研究
4. Preparation, Redox Performances, and Catalytic Oxidation Performances of Ceria-based Mixed Oxides Co-doped with the First and Second Series Transition Metals [C] . Satoshi Muratsugu, Xiubing Huang, Shoko Nagase 日本化学会春季年会講演予稿集 . 2018

机译：用第一和第二串联过渡金属共掺杂二氧化铈的混合氧化物的制备，氧化还原性能和催化氧化性能
5. Role of transition metal impurities on the functional properties of dilute magnetic nitride semiconductors and high-performance microwave oxide dielectrics. [D] . Liu, Hongxue. 2007

机译：过渡金属杂质对稀磁性氮化物半导体和高性能微波氧化物电介质的功能特性的作用。
6. Benchmark Study of the Performance of Density Functional Theory for Bond Activations with (NiPd)-Based Transition-Metal Catalysts [O] . Marc Steinmetz, Stefan Grimme 2013

机译：基于（NiPd）的过渡金属催化剂用于键活化的密度泛函理论性能的基准研究
7. New insights into the catalytic cleavage of the lignin beta-O-4 linkage in multifunctional ionic liquid media [O] . Scott Martin, Deuss Peter J., de Vries Johannes G., 2016

机译：多功能离子液体介质中木质素β-O-4键催化裂解的新见解

Oxidative Cleavage of the beta-O-4 Linkage of Lignin by Transition Metals: Catalytic Properties and the Performance of Density Functionals

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