The Non‐Isothermal Decomposition Kinetics of NaNTO·H2O and the Relationship between its Structure and Properties |
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Authors: | Kang‐Zhen Xu Hai‐Xia Ma Ji‐Rong Song Jie Huang Ying‐Hui Ren Rong‐Zu Hu |
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Institution: | 1. College of Chemical Engineering/Shaanxi Key Laboratory of Physico‐Inorganic Chemistry, Northwest University, Xi'an 710069, P. R. China;2. Xi'an Modern Chemistry Research Institute, Xi'an 710065, P. R. China |
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Abstract: | NaNTO·H2O was prepared by mixing 3‐nitro‐1,2,4‐triazol‐5‐one (NTO) aqueous solution and sodium hydroxide aqueous solution. Its thermal decomposition and kinetics were studied under non‐isothermal conditions by DSC and TG/DTG methods. The kinetic parameters were obtained from analysis of the DSC and TG/DTG curves by the Kissinger method, the Ozawa method, the differential method and the integral method. The most probable mechanism function for the thermal decomposition of the first stage was suggested by comparing the kinetic parameters. The critical temperature of thermal explosion (Tb) was 240.93 °C. The theoretical investigation on the structure unit of the title compound was carried out by DFT‐B3LYP/CEP‐31G methods; atomic net charges and the population analysis were discussed. |
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Keywords: | 3‐Nitro‐1 2 4‐triazol‐5‐one (NTO) Sodium salt Thermal decomposition kinetics Theoretical calculation |
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