Theoretical study on the evolution mechanism of NOX and COX during the pyrolysis of nitric acid and glucopyranose

Theoretical study on the evolution mechanism of NOX and COX during the pyrolysis of nitric acid and glucopyranose | Authorea try { document.documentElement.classList.add('js'); } catch (e) { } var _gaq = _gaq || []; _gaq.push(['_setAccount', 'G-8VDV14Y67G']); _gaq.push(['_trackPageview']); (function() { var ga = document.createElement('script'); ga.type = 'text/javascript'; ga.async = true; ga.src = ('https:' == document.location.protocol ? 'https://ssl' : 'http://www') + '.google-analytics.com/ga.js'; var s = document.getElementsByTagName('script')[0]; s.parentNode.insertBefore(ga, s); })(); Skip to main content Preprints Collections Wiley Open Research IET Open Research Ecological Society of Japan All Collections About About Authorea FAQs Contact Us Quick Search anywhere Search for preprint articles, keywords, etc. Search Search ADVANCED SEARCH SCROLL International Journal of Quantum Chemistry This is a preprint and has not been peer reviewed. Data may be preliminary. 2 January 2025 V1 Latest version Share on Theoretical study on the evolution mechanism of NOX and COX during the pyrolysis of nitric acid and glucopyranose Authors : Ye Hong , Mingkai Guo , Lang Liu 0000-0002-9759-4102 [email protected] , Keqian Zhang , Cheng He , and Hua Zhang Authors Info & Affiliations https://doi.org/10.22541/au.173579408.81810635/v1 Published International Journal of Quantum Chemistry Version of record Peer review timeline 303 views 192 downloads Contents Abstract Supplementary Material Information & Authors Metrics & Citations View Options References Figures Tables Media Share 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. Supplementary Material File (manuscript-1.docx) Download 1.93 MB Information & Authors Information Version history V1 Version 1 02 January 2025 Peer review timeline Published International Journal of Quantum Chemistry Version of Record 7 Apr 2025 Published Copyright This work is licensed under a Non Exclusive No Reuse License. Collection International Journal of Quantum Chemistry Keywords dft nitric acid protonation reaction mechanism β-d-glucopyranose Authors Affiliations Ye Hong China Institute of Atomic Energy View all articles by this author Mingkai Guo Chongqing University School of Energy and Power Engineering View all articles by this author Lang Liu 0000-0002-9759-4102 [email protected] Chongqing University School of Energy and Power Engineering View all articles by this author Keqian Zhang China Institute of Atomic Energy View all articles by this author Cheng He China Institute of Atomic Energy View all articles by this author Hua Zhang China Institute of Atomic Energy View all articles by this author Metrics & Citations Metrics Article Usage 303 views 192 downloads .FvxKWukQNSOunydq8rnd { width: 100px; } Citations Download citation Ye Hong, Mingkai Guo, Lang Liu, et al. Theoretical study on the evolution mechanism of NOX and COX during the pyrolysis of nitric acid and glucopyranose. Authorea . 02 January 2025. DOI: https://doi.org/10.22541/au.173579408.81810635/v1 If you have the appropriate software installed, you can download article citation data to the citation manager of your choice. Simply select your manager software from the list below and click Download. For more information or tips please see 'Downloading to a citation manager' in the Help menu . Format Please select one from the list RIS (ProCite, Reference Manager) EndNote BibTex Medlars RefWorks Direct import Tips for downloading citations document.getElementById('citMgrHelpLink').addEventListener('click', function() { popupHelp(this.href); return false; }); $(".js__slcInclude").on("change", function(e){ if ($(this).val() == 'refworks') $('#direct').prop("checked", false); $('#direct').prop("disabled", ($(this).val() == 'refworks')); }); View Options View options PDF View PDF Figures Tables Media Share Share Share article link Copy Link Copied! Copying failed. 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