carbon dioxide与碳化合物和矿物质亲和性的从头算研究
Ab initio studies of carbon dioxide affinity to carbon compounds and minerals
摘要：
我们已经进行了量子化学计算研究，以确定二氧化碳对碳化合物和矿物的亲和力，这可能存在于页岩中。这些研究揭示了可能的碳氧化物封存过程的微观机制。我们的研究表明，碳氧化物可以吸附到各种形式的碳结构和矿物，如方镁石或伊利石。我们发现，当碳结构表现出$sp^3$键时，碳氧化物对碳结构的亲和力最强。
英文摘要：
We have performed quantum chemical computational studies to determine carbon dioxide affinity to carbon compounds and minerals, which could be present in shales. These studies shed light on the microscopic mechanisms of the possible carbon oxide sequestration processes. Our studies reveal that the carbon oxide can be adsorbed to various forms of carbon structures and also minerals such as periclase or illite. We find out that the strongest affinity of carbon oxide towards carbon structures occurs when the carbon structures exhibit $sp^3$ bonds.
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