纳米限制促进超临界水中Carbon Dioxide的反应
Nanoconfinement Facilitates Reactions of Carbon Dioxide in Supercritical Water
摘要：
极端压温条件下CO $_2$在水中的反应对地表以下碳的储存和输送具有重要意义，并对大气中的碳收支产生重要影响。采用从头算分子动力学模拟方法研究了10 GPa和1000 $\sim$ 1400 K下石墨烯和硅镁石（SiOPDMATHABMM）纳米约束的碳水溶液.我们发现CO $_2$（aq）在纳米约束中比在本体中反应更多。硅镁矾-水界面使溶液酸性增强，改变了化学平衡，界面化学也影响了反应机理。我们的研究结果表明，地球深处的CO $_2$（aq）可能比以前认为的更活跃，将CO $_2$和水限制在纳米孔中可能会提高矿物碳酸化的效率。
英文摘要：
The reactions of CO$_2$ in water under extreme pressure-temperature conditions are of great importance to the carbon storage and transport below Earth's surface, which substantially affect the carbon budget in the atmosphere. We applied ab initio molecular dynamics simulations to study aqueous carbon solutions nanoconfined by graphene and stishovite (SiO$_2$) at 10 GPa and 1000$\sim$1400 K. We found that CO$_2$(aq) reacts more in nanoconfinement than in bulk. The stishovite-water interface makes the solutions more acidic, which shifts the chemical equilibria, and the interface chemistry also affects the reaction mechanisms. Our findings suggest that CO$_2$(aq) in deep Earth may be more active than previously thought, and confining CO$_2$ and water in nanopores may enhance the efficiency of mineral carbonation.
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