Fluorinated and nanoporous graphene materials as sorbents for gas separations.
Fluorinated and nanoporous graphene materials as sorbents for gas separations.
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DOI：
10.1021/am2011349
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发表时间：
2011-11
影响因子：
9.5
通讯作者：
Joshua Schrier
中科院分区：
文献类型：
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作者：
Joshua Schrier
气体在表面上的物理吸附取决于与吸附物的静电相互作用和分散相互作用。前者可以通过在材料中引入电荷变化来调节，后者可以通过化学取代来调节。使用原子蒙特卡罗计算，亨利定律常数，和等量吸附热的CH（4），CO（2），N（2），O（2），H（2）S，SO（2），和H（2）O在石墨烯，二维聚亚苯基（2D-PP），氟石墨烯，氟（2D-PP）表面被用来证明这两种类型的相互作用的可调谐性。除了H（2）O，吸附和纳米孔隙引起的电荷变化减少吸附物的结合。气体分离相关的CO（2）封存，沼气升级，SO（2）污染控制，和空气净化被认为是，在大多数情况下，纳米孔隙度和孔隙度降低吸附的选择性。例外的是涉及H（2）O吸附和SO（2）/N（2）分离的分离，其中吸附物质的大偶极矩导致相对于非极性物质的增强结合。
The physisorption of gases on surfaces depends on the electrostatic and dispersion interactions with adsorbates. The former can be tuned by introducing charge variations in the material, and the latter can be tuned by chemical substitution. Using atomistic Monte Carlo calculations, the Henry's law constants, and isosteric heats of adsorption of CH(4), CO(2), N(2), O(2), H(2)S, SO(2), and H(2)O on graphene, two-dimensional polyphenylene (2D-PP), fluorographene, and fluoro(2D-PP) surfaces are used to demonstrate the tunability of these two types of interaction. With the exception of H(2)O, fluorination and nanoporosity-induced charge variations reduce the binding of the adsorbates. Gas separations relevant for CO(2) sequestration, biogas upgrading, SO(2) pollution control, and air dehumidification are considered, and in most cases, the nanoporosity and fluorination reduce the selectivity of adsorption. The exceptions are separations involving adsorption of H(2)O and the SO(2)/N(2) separation, where the large dipole moments of the adsorbed species leads to enhanced binding relative to the nonpolar species.