Mechanisms of Carbon Gasification Reactions Using Electronic Structure Methods

The following sections are included:

• Introduction

• Molecular Systems and Model Chemistries

• Oxidation Reactions

• CO₂ Interaction with Carbon Surfaces

• Hydrogenation Reactions

• CO Interaction with Carbon Surfaces

• Catalyzed Reactions

• Carbon-NOx reactions

• Concluding Remarks

• Acknowledgments

• References

• Appendix (Calculations output)