Abstract
CH4–CO2 replacement technique is one promising method for both recovering CH4 and sequestering CO2. To understand the replacement microscopic mechanism, we performed ab initio calculations to explore the structure and stability of singly and multiply occupied sH binary hydrate of methane and carbon dioxide. Our results show that in the singly occupied hydrate, all cages can encapsulate CO2 molecule without changing the host lattice, and the formed binary CH4–CO2 hydrates have higher stability than CH4 hydrate. In the multiply occupied hydrate, the stability of hydrate is gradually enhanced as the number of guest molecules in 51268 cage increases up to five. Further, when the 51268 cage is encaged simultaneously by CH4 and CO2, the binary hydrates will have the highest stability.
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