Toward understanding reactive adsorption of ammonia on Cu-MOF/graphite oxide nanocomposites.
Toward understanding reactive adsorption of ammonia on Cu-MOF/graphite oxide nanocomposites.
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DOI：
10.1021/la202924y
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发表时间：
2011-10
期刊：
影响因子：
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通讯作者：
C. Petit;Liangliang Huang;J. Jagiello;J. Kenvin;K. Gubbins;T. Bandosz
中科院分区：
文献类型：
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作者：
C. Petit;Liangliang Huang;J. Jagiello;J. Kenvin;K. Gubbins;T. Bandosz
在两种不同的实验条件下，研究了HKUST-1（一种金属-有机骨架，MOF）和HKUST-1/氧化石墨（GO）复合材料对氨的吸附。从等温线，等量吸附热计算从克劳修斯-克拉珀龙方程的维里方法。HKUST-1的结果与分子模拟研究结果进行了比较。所有材料都表现出比文献中报道的更高的氨吸附容量。复合材料上的氨吸附高于分别在MOF组件和GO上测量的氨吸附。氨的强吸附所造成的化学相互作用在不同的吸附位点证明了等量吸附热的趋势。在HKUST-1上进行的分子模拟支持实验观察到的趋势。特别是，HKUST-1的金属中心上的氨的强化学吸附被证实。尽管如此，更高的吸附容量预测与实验结果相比。这种差异主要归因于暴露于氨时MOF结构的部分塌陷，这在模拟研究中没有考虑。
The adsorption of ammonia on HKUST-1 (a metal-organic framework, MOF) and HKUST-1/graphite oxide (GO) composites was investigated in two different experimental conditions. From the isotherms, the isosteric heats of adsorption were calculated from the Clausius-Clapeyron equation following the virial approach. The results on HKUST-1 were compared with those obtained using molecular simulation studies. All materials exhibit higher ammonia adsorption capacities than those reported in the literature. The ammonia adsorption on the composites is higher than that measured separately on the MOF component and on GO. The strong adsorption of ammonia caused by chemical interactions on different adsorption sites is evidenced by the trends in the isosteric heats of adsorption. The molecular simulations conducted on HKUST-1 support the trends observed experimentally. In particular, the strong chemisorption of ammonia on the metallic centers of HKUST-1 is confirmed. Nevertheless, higher adsorption capacities are predicted compared with the experimental results. This discrepancy is mainly assigned to the partial collapse of the MOF structure upon exposure to ammonia, which is not accounted for in the simulation study.