Comparison of the Isosteric Heat of Adsorption of Hydrogen on the Multi-Walled Carbon Nanotubes Determined by Different Approaches

摘要

This paper compares the results of the isosteric heat of adsorption ) ( st q of hydrogen on theMulti-Walled Carbon Nanotubes (MWCNTs) calculated by the Non-local Density FunctionalTheory (NDFT) and the linearized equation. Comparisons were based on st q determined byadsorption isosteres on hydrogen adsorption data. Both calculation results show thecharacteristic of the temperature dependence of the isosteric heat of hydrogen adsorption;NDFT approach has better calculation accuracy than the linearized equation in a temperaturerange 200 K-290 K; in lower temperature region (<200 K), the linearized equation performsbetter than NDFT. However, when the temperature is above 290 K, both calculation resultsare in considerable calculation error. Finally, interpretations of the adsorption mechanism andcalculation results were also presented.