An Ab Initio Force Field for Predicting Hydrogen Storage in IRMOF Materials
An Ab Initio Force Field for Predicting Hydrogen Storage in IRMOF Materials
复制标题
用于预测 IRMOF 材料中氢储存的从头算力场
DOI：
10.1021/jp907921q
复制
发表时间：
2009-12-31
影响因子：
3.7
通讯作者：
Sun, Huai
中科院分区：
文献类型：
--
作者：
Fu, Jia;Sun, Huai
提出了描述氢分子与IRMOF材料之间相互作用的始终力场。力场参数是通过拟合提出的启动数据来得出的，该数据包括高阶电子校正和扩展基贝集效应，并通过使用77和298 k的GCMC模拟在IRMOF-1中计算H2在IRMOF-1中的吸附等温线和等效热来验证，在0.0和298 k的范围内进行了0.0至8.0 to 8.0 to 8.0 to 8.0 MPA的宽范围。获得了与实验数据的出色协议。然后将力场应用于预测八种额外材料的氢气容量。据确定，体积的空隙（VFV）对吸附能力有很大影响，并且其对重量和强化吸附吸收吸收的影响表现出相反的趋势。总体最佳VFV是CA。 IRMOF为77 K和8.0 MPa的IRMOF为87％。
An ab initio force field that describes interactions between hydrogen molecules and IRMOF materials is proposed. The force field parameters were derived by fitting to ab initio data that includes higher-order electron correction and extended basis-set effects and validated by calculating adsorption isotherms and isosteric heats of adsorption of H2 in IRMOF-1 using GCMC simulations performed at 77 and 298 K, in a broad range of pressure from 0.0 to 8.0 MPa. Excellent agreements with experimental data were obtained. The force field was then applied to predict hydrogen-storage capacities for eight additional IRMOF materials. It was identified that the void fraction of volume (VFV) has a strong impact on the adsorption capacity, and its impacts on gravimetric and volumetric adsorption uptakes exhibit opposite trends. An overall optimal VFV is ca. 87% for IRMOFs at 77 K and 8.0 MPa.