Solid-State Polymerization of CO2 from Catalytic Photoexcitation: An Ab Initio Molecular Dynamics Study

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• 作者：Xue YongJohn S. Tse ; Choong Shik Yoo
• 刊名：Journal of Physical Chemistry C
• 出版年：2017
• 出版时间：January 12, 2017
• 年：2017
• 卷：121
• 期：1
• 页码：115-122
• 全文大小：742K
• ISSN：1932-7455

文摘

Extended form of CO₂ (X-CO₂) with fully sp³ hybridized C atoms bonded with O atoms is a novel type of energetic material. However, the synthesis requires formidably high temperature and high pressure for commercial production. We propose an alternate approach to produce X-CO₂ by photoexcitation of molecular CO₂ and through ab initio molecular dynamics simulations demonstrate the formation of a similar polymeric solids at considerably lower pressure and temperature. This polymeric X-CO₂ phase can be recovered under ambient pressure with an estimated energy density of 8.63 kJ/g.