Jagiello Jacek, Ansón Alejandro, Martínez M Teresa
J Phys Chem B. 2006 Mar 16;110(10):4531-4. doi: 10.1021/jp057340x.
Hydrogen adsorption isotherms were measured both at cryogenic temperatures below 1 atm and at ambient temperature at high pressures, up to 90 atm, on selected porous carbons with various pore structures. The nonlocal density functional theory (NLDFT) model was used to calculate the pore size distributions (PSDs) of the carbons, from H2 adsorption isotherms measured at 77 K, and then to predict H2 adsorption on these carbons at 87 and 298 K. An excellent agreement between the predicted and measured data was obtained. Prior to analyzing the porous carbons, the solid-fluid interaction parameters used in the NLDFT model were derived from H2 adsorption data measured at 77 K on nonporous carbon black. The results show that the NLDFT model with appropriate parameters may be a useful tool for optimizing carbon pore structures and designing adsorption systems for hydrogen storage applications.
在低于1个大气压的低温以及高达90个大气压的环境温度下，对具有各种孔隙结构的选定多孔碳进行了氢吸附等温线测量。使用非局部密度泛函理论（NLDFT）模型，根据在77 K下测量的H2吸附等温线计算碳的孔径分布（PSD），然后预测这些碳在87 K和298 K下的H2吸附情况。预测数据与测量数据之间取得了极好的一致性。在分析多孔碳之前，NLDFT模型中使用的固液相互作用参数是根据在77 K下对无孔炭黑测量的H2吸附数据得出的。结果表明，具有适当参数的NLDFT模型可能是优化碳孔隙结构和设计用于储氢应用的吸附系统的有用工具。
