عنوان

Reaction pathways and mechanisms in thermocatalytic biomass conversion. II, Homogeneously catalyzed transformations, acrylics from biomass, theoretical aspects, Lignin valorization and pyrolysis pathways

(Number (ISBN

9789812877697

(Number (ISBN

981287769X

Number

b597202

Title Proper

Reaction pathways and mechanisms in thermocatalytic biomass conversion. II, Homogeneously catalyzed transformations, acrylics from biomass, theoretical aspects, Lignin valorization and pyrolysis pathways

General Material Designation

[Book]

First Statement of Responsibility

Marcel Schlaf, Z. Conrad Zhang, editors.

Place of Publication, Distribution, etc.

Singapore

Name of Publisher, Distributor, etc.

Springer, [

Date of Publication, Distribution, etc.

2016] ©2016

Series Title

Green chemistry and sustainable technology.

Text of Note

Preface; Contents; Contributors; Chapter 1: Deoxydehydration (DODH) of Biomass-Derived Molecules; 1.1 Introduction; 1.2 DODH of Diols and Polyols Catalyzed by Rhenium Complexes; 1.2.1 High-Valent Oxorhenium and Rhenium Carbonyl Catalysts; 1.2.2 Heterogeneous Rhenium Catalysts; 1.3 Other Transition Metal Catalysts for DODH; 1.4 Conclusion; References; Chapter 2: Homogeneous Catalysts for the Hydrodeoxygenation of Biomass-Derived Carbohydrate Feedstocks; 2.1 Introduction; 2.1.1 The Fundamental Challenges of Biomass Hydrodeoxygenation. 2.1.2 Reaction Patterns for the Hydrodeoxygenation of Carbohydrate Biomass-Derived Substrates to Chemicals and Fuels2.2 Why Homogeneous?; 2.2.1 Historic Perspective; 2.2.2 Heterogeneous vs. Homogeneous Catalysts for Hydrodeoxygenation; 2.3 Value Chains in Homogeneously Catalyzed Biomass Hydrodeoxygenations; 2.3.1 Hydrodeoxygenations of C2 to C6 Substrates; 2.3.1.1 Ethanol; 2.3.1.2 Glycerol; 2.3.1.3 Erythritol; 2.3.1.4 Xylose, Furfural, and Xylitol; 2.3.1.5 Levulinic Acid; 2.3.1.6 Glucose, Fructose; 2.3.2 Homogeneous Catalysts for Hydrodeoxygenation Upgrading of Pyrolysis Bio-Oil. 2.4 Conclusion and OutlookReferences; Chapter 3: Valorization of Lactic Acid and Derivatives to Acrylic Acid Derivatives: Review of Mechanistic Studies; 3.1 Introduction; 3.2 Recent Developments in Lactic Acid and Acrylic Acid Synthesis; 3.2.1 Lactic Acid Synthesis; 3.2.2 Acrylic Acid Synthesis; 3.3 Lactic Acid Dehydration to Acrylic Acid; 3.3.1 Best Performances; 3.3.2 AA Versus ACE Selectivity: Key Parameters; 3.3.2.1 Reaction Conditions; 3.3.2.2 Catalyst Properties; 3.3.3 Mechanistic Studies; 3.4 Conclusion; References; Chapter 4: Computational Chemistry of Catalytic Biomass Conversion. 4.1 Introduction4.2 Fundamentals; 4.2.1 Schrödinger Equation; 4.2.2 Ab Initio Methods: Hartree-Fock Approximation and Beyond; 4.3 Density Functional Theory; 4.3.1 Kohn-Sham Equation; 4.3.2 Local Density Approximation; 4.3.3 Generalized Gradient Approximation; 4.3.4 Meta-GGA and Hybrid Functionals; 4.3.5 Basis Sets; 4.3.6 Dispersion Corrections in DFT (DFT-D); 4.3.7 Potential Energy Surface; 4.3.8 Molecular Dynamics Simulations; 4.3.9 Hybrid QM/MM Method; 4.3.10 Solvent Effects; 4.4 Applications; 4.4.1 Cellulose Depolymerization; 4.4.2 Brønsted Acid-Catalyzed Carbohydrate Conversion. 4.4.3 Lewis Acid-Catalyzed Glucose Isomerization to Fructose4.4.3.1 Homogeneous Lewis Acid-Catalyzed Glucose Isomerization; 4.4.3.2 Heterogeneous Lewis Acid of Zeolite-Catalyzed Glucose Isomerization; 4.4.4 Retro-Aldol Condensation Reaction from Glucose and Fructose; 4.4.5 Side Reactions Towards Insoluble Humins; 4.5 Concluding Remarks and Outlook; References; Chapter 5: Humin Formation Pathways; 5.1 Introduction; 5.2 Methods for Pathway Determinations and Calculations; 5.3 Pathways and Energetics of Humin Formation; 5.4 Conclusions; References.

Text of Note

Volume II presents the latest advances in catalytic hydrodeoxygenation and other transformations of some cellulosic platform chemicals to high value-added products. It presents the theoretical evaluation of the energetics and catalytic species involved in potential pathways of catalyzed carbohydrate conversion, pathways leading to the formation of humin-based by-products, and thermal pathways in deriving chemicals from lignin pyrolysis and hydrodeoxygenation. Catalytic gasification of biomass under extreme thermal conditions as an extension of pyrolysis is also discussed. Marcel Schlaf, PhD, is a Professor at the Department of Chemistry, University of Guelph, Canada. Z. Conrad Zhang, PhD, is a Professor at the Dalian Institute of Chemical Physics, Chinese Academy of Sciences, China.

Parallel Title

Homogeneously catalyzed transformations, acrylics from biomass, theoretical aspects, Lignin valorization and pyrolysis pathways

Biomass conversion.

TECHNOLOGY & ENGINEERING -- Chemical & Biochemical.

Class number

Book number

Marcel Schlaf, Z. Conrad Zhang, editors.

Marcel Schlaf

Z Conrad Zhang

Electronic name

[Book]

Y