论文标题
纳米芬促进二氧化碳在超临界水中的反应
Nanoconfinement Facilitates Reactions of Carbon Dioxide in Supercritical Water
论文作者
论文摘要
在极端压力温度条件下，CO $ _2 $的水的反应对于地球表面以下的碳存储和运输非常重要，这显着影响了大气中的碳预算。我们在10 GPA时使用了从头算分子动力学模拟来研究由石墨烯和stishovite（Sio $ _2 $）纳米结合的水溶液纳米组合，而1000 $ \ sim $ 1400 k。我们发现Co $ _2 $（aq）在纳米含量中反应比在纳米含量中反应更多。 Stishovite-Water界面使溶液更具酸性，从而改变化学平衡，并且界面化学也会影响反应机理。我们的发现表明，在深层地球上的Co $ _2 $（aq）可能比以前想象的更活跃，而将co $ _2 $限制在纳米孔中可能会提高矿物质碳化的效率。
The reactions of CO$_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.
