Theoretical investigations on the synthesis mechanism of cyanuric acid from $ NH_{3} $ and $ CO_{2} $

Abstract In the synthesis of cyanuric acid from $ NH_{3} $ and $ CO_{2} $, urea and isocyanic acid OCNH are two pivotal intermediates. Based on density functional theory (DFT) calculations, the synthesis mechanism of cyanuric acid from $ NH_{3} $ + $ CO_{2} $ was investigated systematically. Urea ca...
Ausführliche Beschreibung

Abstract In the synthesis of cyanuric acid from $ NH_{3} $ and $ CO_{2} $, urea and isocyanic acid OCNH are two pivotal intermediates. Based on density functional theory (DFT) calculations, the synthesis mechanism of cyanuric acid from $ NH_{3} $ + $ CO_{2} $ was investigated systematically. Urea can be synthesized from $ NH_{3} $ and $ CO_{2} $, and cyanuric acid can be obtained from urea or $ NH_{3} $ + $ CO_{2} $. In the stepwise mechanism of cyanuric acid from urea or $ NH_{3} $ + $ CO_{2} $, the energy barriers are relatively high, and the condition of high pressure and temperature does not decrease the energy barriers. Our theoretical model shows that cyanuric acid is actually acquired from OCNH via a one-step cycloaddition reaction. FigureThe synthesis mechanism of cyanuric acid from $ NH_{3} $ and $ CO_{2} $ was revealed systematically with density functional theory methods relative to $ 3NH_{3} $ + $ 3CO_{2} $ Ausführliche Beschreibung