The density functional theory（DFT） was used to investigate the adsorptions of carbon dioxide（CO2） on kaolinite surfaces and the influences ofNa＋ and HeO on the adsorption. Both cluster and periodic models of kaolinite were considered. The calculated results indicate that stable complexes can be formed between adsorbed CO2 and the surfaces of kaolinite in the presence or absence of sodium cation and water molecule. The Al-O octahedral surface has a larger adsorption affinity for CO2 than the Si-O tetrahedral surface of kaolinite because the hydroxyl groups of kaolinite Al-O surface present more activity than the basal O atoms of the Si-O tetrahedral surface in the intermolecular interactions. The existence of exchangeable sodium cations exerts the significant effect on the adsorption of CO2 with the dramatic increase of the adsorption energy, while the presence of water molecule decreases the adsorption strength insignificantly. The calculated Gibbs free energies of the adsorption reveal that the adsorptions of CO2 on all the investigated kaolinite surfaces are feasible thermodynamically in the gas phase. Surface free energy was calculated to provide the predictions of the surface stability as a function of temperature.
The Co Mg O and Co Mn Mg O catalysts are prepared by a co-precipitation method and used as the catalysts for the synthesis of carbon nanotubes（CNTs） through the catalytic chemical vapor deposition（CCVD）. The effects of Mn addition on the carbon yield and structure are investigated. The catalysts are characterized by temperature programmed reduction（TPR） and X-ray diffraction（XRD） techniques, and the synthesized carbon materials are characterized by transmission electron microscopy（TEM） and thermo gravimetric analysis（TG）. TEM measurement indicates that the catalyst Co Mg O enclosed completely in the produced graphite layer results in the deactivation of the catalyst. TG results suggest that the Co Mn Mg O catalyst has a higher selectivity for CNTs than Co Mg O. Meanwhile, different diameters of CNTs are synthesized by Co Mn Mg O catalysts with various amounts of Co content, and the results show that the addition of Mn avoids forming the enclosed catalyst, prevents the formation of amorphous carbon, subsequently promotes the growth of CNTs, and the catalyst with decreased Co content is favorable for the synthesis of CNTs with a narrow diameter distribution.The Co Mn Mg O catalyst with 40% Co content has superior catalytic activity for the growth of carbon nanotubes.
We investigated the role of volatiles in the porous structure of coal samples and the corresponding structural deformations that affect the coals＇ methane adsorption capacity. For this study, the volatiles in coal were gradually removed by extraction. Changes in the crystal, textural, and porous structures were identified by means of thermogravimetric analysis, X-ray diffraction, and N2 adsorption/desorption. Changes in the methane adsorption behavior before and after volatile removal were investigated. It was found that changes in methane adsorption could be attributed to volatile-related deformations in the coal＇s porous structure. Microstructural characterizations indicated that the volatiles could be found in two states within the coal, either trapped in the pores, or cross-linked in the network. The former played an important role in constructing the pore spaces and walls within the coal and affected the accessibility of gases. The latter cross-linked state retained the volatiles within the macromolecular coal structural network. This state affected coal-coal interactions, which was a factor that controlled the crystal structure of coal and contributed to the number of porous deformations.
