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Theoretical investigations on the synthesis mechanism of cyanuric acid from NH3 and CO2

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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.

The synthesis mechanism of cyanuric acid from NH3 and CO2 was revealed systematically with density functional theory methods relative to 3NH3 + 3CO2

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Acknowledgments

This work was supported by the National Natural Science Foundation of China (No. 21173129 and 11174215), the Natural Science Foundation of Shandong Province, China (No. ZR2012BL10) and the University Science and Technology Project of Shandong Province (No. J13LD05).

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Authors and Affiliations

  1. School of Chemistry and Chemical Engineering, Shandong University, Jinan, 250100, China

    Xueli Cheng, Weiqun Zhu & Yongjun Liu

  2. School of Chemistry and Chemical Engineering, Taishan University, Tai’an, 271021, China

    Xueli Cheng & Yanyun Zhao

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  1. Xueli Cheng
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  2. Yanyun Zhao
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  3. Weiqun Zhu
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  4. Yongjun Liu
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Correspondence to Xueli Cheng or Yongjun Liu.

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Cheng, X., Zhao, Y., Zhu, W. et al. Theoretical investigations on the synthesis mechanism of cyanuric acid from NH3 and CO2 . J Mol Model 19, 5037–5043 (2013). https://doi.org/10.1007/s00894-013-2003-9

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  • DOI: https://doi.org/10.1007/s00894-013-2003-9

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