Predicted thermochemistry for chemical conversions of 5-hydroxymethylfurfural

被引：36

作者：

Assary, Rajeev S. ^{[1
,2
]}

Redfern, Paul C. ^{[3
]}

Hammond, Jeff R. ^{[5
]}

Greeley, Jeffrey ^{[4
]}

Curtiss, Larry A. ^{[2
,4
]}

机构：

[1] Northwestern Univ, Evanston, IL 60208 USA

[2] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA

[3] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA

[4] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA

[5] Argonne Natl Lab, Argonne Leadership Comp Facil, Argonne, IL 60439 USA

来源：

CHEMICAL PHYSICS LETTERS | 2010年 / 497卷 / 1-3期

关键词：

ZERO-POINT ENERGIES; LIQUID ALKANES; ALDOL-CONDENSATION; BIOMASS; HYDROGENATION; HYDROCARBONS; DEHYDRATION; GEOMETRIES; FUELS;

D O I：

10.1016/j.cplett.2010.07.082

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The thermochemistry of various chemical transformations of 5-hydroxy methyl furfural (HMF) were investigated using highly accurate GAUSSIAN-4 (G4) theory. The conversion of HMF to nonane through aldol condensation, hydrogenation, and hydrogenolysis reactions was found to be thermodynamically favorable. The hydrogenation reactions involving the keto groups in the nonane reaction sequence were found to be enhanced at low temperatures and high pressures of H(2). The hydrogenation, selective oxidation, and hydration of HMF were also found to be thermodynamically favorable. Gas phase enthalpies of formation of all the intermediate compounds were calculated at the G4 level of theory and compared against existing experimental data. (C) 2010 Elsevier B. V. All rights reserved.

引用

页码：123 / 128

页数：6

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