标题：Theoretical investigations on the synthesis mechanism of cyanuric acid from NH3 and CO_2
作者：Cheng, X.;Zhao, Y.;Zhu, W.;Liu, Y.
作者机构：[Cheng, X] School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, China, School of Chemistry and Chemical Engineering, Taish 更多
通讯作者地址：[Liu, YJ]Shandong Univ, Sch Chem & Chem Engn, Jinan 250100, Peoples R China.
来源：Journal of molecular modeling
关键词：Cyanuric acid;Density functional theory;Mechanism;NH3 and CO_2;Urea
摘要：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.