DFT study of the reaction between CO2 and NaNH2
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Data to support article: Mechanism of CO2 capture in a nanostructured sodium amide encapsulated in porous silica Mi Tian<sup>a</sup>, Antoine Buchard<sup>b</sup>, Stephen Wells<sup>a</sup>, Yanan Fang<sup>c</sup>, Laura Torrente-Murciano<sup>d</sup>, Antony Nearchou<sup>b</sup>, Zhili<sup> </sup>Dong<sup>c</sup>, T. J. White<sup>c</sup>, Valeska P. Ting<sup>a*</sup> and Asel Sartbaeva<sup>b*</sup> <sup>a.</sup>Department of Chemical Engineering, University of Bath, Bath BA2 7AY, United Kingdom. <sup>b.</sup>Department of Chemistry, University of Bath, Bath BA2 7AY, United Kingdom. <sup>c.</sup>School of Materials Science and Engineering, Nanyang Technological University, Singapore <sup>d.</sup>Department of Chemical Engineering and Biotechnology, University of Cambridge, Cambridge CB2 3RA, United Kingdom. DFT study: - The DFT optimised geometries and computed free enthalpies of carbon dioxde, sodium amide, and intermediate sodium carbamate species were used to calculate the thermodynamics of the overall reaction. - Transition states for the attack of sodium amide onto CO2 were also calculated. These were augmented by IRC calculations to confirm the identity of the reaction. rM062X/6-311++G(d,p) opt(MaxCycles=500,MaxStep=500,cartesian,verytight) freq integral=grid=ultrafinegrid Content: - Gaussian09 rev C.01 output files
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figshare
创建时间：
2022-02-02
