Abstract Carbon dioxide can be used as feedstock to produce chemicals. It represents a stimulating defiance to manufacture novel cost competitive materials with less environmental impact, besides to investigate new opportunities for catalysts and industrial chemistry. The contribution of carbon dioxide conversion goes beyond lowering global warming, by reducing fossil resource depletion or even yielding more benign production pathways. Albeit promising, the literature data regarding the quantity of energy needed to convert carbon dioxide into chemicals is limited and narrowed to the most studied processes and products. In order to understand and model the formation of species using carbon dioxide as raw material, some basic thermodynamic data are needed. The development of detailed reaction schemes in the field is also scarce. To enhance and further complete the database of the products obtained from carbon dioxide, this study investigates different procedures to estimate the basic thermodynamic properties of the reactants and products of these reactions. To date various methods have been developed and introduced to determine the gas-phase standard enthalpies of formation and Gibbs energy. Among them, group additivity and semi-empirical methods are widely employed due to their accuracy and effort time for implementation compared to more rigorous methods. Semi empirical quantum-chemistry methods were compared with group additivity methods. Available literature data were used to select the best method for property estimation of the whole set of species, whereby produced from carbon dioxide. The products from carbon dioxide were categorized in sixteen chemical classes, the reaction enthalpy for the direct route to manufacture the products were assessed and indicate a large difference among the classes. The results of this investigation show that semi empirical quantum-chemistry methods revealed to be more accurate for the studied species; additionally, the method demonstrates robustness in estimating the properties. Together, these results provide important insights into the thermodynamics of carbon dioxide related products.

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二氧化碳基产品热力学性质估计方法的评估

摘要 二氧化碳可用作生产化学品的原料。除了研究催化剂和工业化学的新机会外，它还代表了一种刺激性的挑战，即制造对环境影响较小的新型成本竞争力的材料。通过减少化石资源枯竭甚至产生更良性的生产途径，二氧化碳转化的贡献不仅仅是降低全球变暖。尽管很有希望，但关于将二氧化碳转化为化学品所需的能量数量的文献数据是有限的，并且仅限于研究最多的过程和产品。为了理解和模拟以二氧化碳为原料的物种形成，需要一些基本的热力学数据。该领域详细反应方案的开发也很少。为了增强和进一步完善从二氧化碳中获得的产物的数据库，本研究调查了不同的程序来估计反应物和这些反应产物的基本热力学性质。迄今为止，已经开发并引入了多种方法来确定气相标准生成焓和吉布斯能量。其中，与更严格的方法相比，群可加性和半经验方法因其准确性和实现时间而被广泛采用。半经验量子化学方法与群可加性方法进行了比较。可用的文献数据被用来选择对整套物种进行性质估计的最佳方法，由此产生的二氧化碳。二氧化碳的产品分为十六种化学类别，对生产产品的直接途径的反应焓进行了评估，表明各类别之间存在很大差异。这项调查的结果表明，半经验量子化学方法对研究的物种更准确；此外，该方法证明了估计属性的鲁棒性。总之，这些结果提供了对二氧化碳相关产品热力学的重要见解。