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首页> 外文会议>Energy technology 2014: carbon dioxide management and other technologies >DEVELOPMENT OF MATERIALS-BY-DESIGN FOR CO_2 CAPTURE APPLICATIONS
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DEVELOPMENT OF MATERIALS-BY-DESIGN FOR CO_2 CAPTURE APPLICATIONS

机译：用于CO_2捕获应用的按设计材料的开发

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摘要

The efficient separation and storage of CO_2 from power plant flue gases can reduce the amount of CO_2 released into the atmosphere and mitigate global warming. Potential candidates for industrial applications are solid sorbent materials. Crucial factors to control the efficiency of porous sorbent materials include the framework and pore structure, and the chemical and physical reactivity of CO_2 within the pores. Computational modeling approaches, based on density functional theory (DFT) and van der Waals-DFT, have been applied to nanoporous solid - manganese dioxide α-MnO_2. We found that the types and charges of cations as dopants in the α-MnO_2 and the concentration of CO_2 influence the structural features of α-MnO_2, which control its CO_2 selectivity performance within the flue gases.
机译：从发电厂烟气中有效分离和存储CO_2可以减少释放到大气中的CO_2量并减轻全球变暖。工业应用的潜在候选者是固体吸附剂材料。控制多孔吸附材料效率的关键因素包括骨架和孔结构，以及孔内CO_2的化学和物理反应性。基于密度泛函理论（DFT）和范德华-DFT的计算建模方法已应用于纳米多孔固体-二氧化锰α-MnO_2。我们发现，α-MnO_2中作为掺杂剂的阳离子的类型和电荷以及CO_2的浓度会影响α-MnO_2的结构特征，从而控制其在烟气中的CO_2选择性。

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