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Theoretical Study on the Evolution Mechanism of NOX and COX During the Pyrolysis of Nitric Acid and Glucopyranose

Year: 2025
Type: article
Abstract: A comprehensive understanding of the interaction mechanisms between nitric acid and sugar is crucial for applying sugars as denitrifying agents in the treatment of high-level radioactive waste. However, the evolutionary behavior and interaction mechanisms of nitric acid with sugar remain unclear. In this work, the mechanisms and kinetics of the reaction between nitric acid and glucose that produce key products (NO 2 , NO, CO 2 , and CO) have been studied in detail by means of quantum chemistry. The work shows five different paths leading to the ring-opening of β-D-glucopyranose. The results indicate that the ring-opening path involving the interaction of H 3 O + with glycosidic oxygen has the greatest kinetic advantage, with lower energy of highest point (EHP) (63.6 kJ/mol) and lower highest energy barrier (HEB) (49.2 kJ/mol). At the same time, the study shows that the redox reaction between nitric acid and the aldehyde group of glucose plays a dominant role throughout the reaction pathway. This process not only reduces nitric acid to nitrous acid, laying the foundation for the subsequent production of NO 2 and NO, but also oxidizes the aldehyde group to a carboxyl group, creating conditions favorable for the generation of CO 2 and CO. In addition, through thermodynamic analysis of the four reaction products (NO 2 , NO, CO 2 , and CO), the study shows that the reactions producing NO 2 and NO are spontaneous exothermic reactions, while the reactions generating CO 2 and CO are non-spontaneous endothermic reactions.
DOI: 10.1002/qua.70044
Authors: Ye Hong, Mingkai Guo, Lang Liu, Keqian Zhang, Cheng He, Hua Zhang
Language: English
Field: Chemistry
Open Access status: gold
Estimated APC paid: $3,720
OpenAlex ID: W4409216252
FWCI:
Cites: 32
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Related to: 10