Theoretical investigations on the synthesis mechanism of cyanuric acid from NH3 and CO2期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

**Figure**
*The synthesis mechanism of cyanuric acid from NH₃ and CO₂ was revealed systematically with density functional theory methods relative to 3NH₃ + 3CO₂*
Theoretical investigations on the synthesis mechanism of cyanuric acid from NH3 and CO2

Authors:	Xueli Cheng Yanyun Zhao Weiqun Zhu Yongjun Liu

Affiliation:	1. School of Chemistry and Chemical Engineering, Shandong University, Jinan, 250100, China 2. School of Chemistry and Chemical Engineering, Taishan University, Tai’an, 271021, China

Abstract:	In the synthesis of cyanuric acid from NH₃ and CO₂, urea and isocyanic acid OCNH are two pivotal intermediates. Based on density functional theory (DFT) calculations, the synthesis mechanism of cyanuric acid from NH₃ + CO₂ was investigated systematically. Urea can be synthesized from NH₃ and CO₂, and cyanuric acid can be obtained from urea or NH₃ + CO₂. In the stepwise mechanism of cyanuric acid from urea or NH₃ + CO₂, 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.

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