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Quantitative analysis porous structure of activated carbon with classical density functional theory

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Abstract

Towards development of a more reliable theoretical procedure, we apply a modified classical density functional theory for porous analysis on solid heterogeneity. Such novel theoretical procedure has been used to analyze the pore size distribution (PSD) of five activated carbon samples and to predict the adsorption isotherms of these materials. As for the characterization sensitive with the adopted numerical algorithms, we evaluate the representative of the required PSD by three numerical methodologies with their predictive capability. It is notable that P1 method with B-spline function as prior PSD function form is suitable for the pore-size analysis of activated carbon for its smallest average deviation on isotherm fitting and prediction. Moreover, the effect of hypothesis form on solid heterogeneity is also discussed according to its contribution on the accuracy and stability of the numerical procedure. According to the proposed feature pore width range theory, we discuss the relationship between the numerical procedure and the predictive capability of the characterized PSD. With the fluctuated experimental temperature into consideration, we also make predictive calculation on adsorption capacity of activated carbon within certain error range, which is meaningful for the development of predictive functional in PSD model.

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Acknowledgements

We feel gratitude for Professor Jianzhong Wu, Dr. Jia Fu, Dr. Yun Tian and Dr. Cheng Lian at the University of California, Riverside, United States, with their constructive discussions, isotherm fitting and DFT codes. We also give thanks to both Professor Shicai Liu and Associate Professor Haitao Huang in National Engineering and Technology Research Center of Forest Chemistry Industry, China, for their kindness help in activated carbon samples preparation and characterization. This work is implemented on super computational center of Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences, and supported by the National Sci-tech Support Plan (2015BAD21B05).

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Authors and Affiliations

  1. College of Chemical Engineering, Nanjing Forestry University, Nanjing, 210037, China

    Guodong Wang & Jianchun Jiang

  2. Institute of Chemical Industry of Forest Products, Chinese Academy of Forestry, Nanjing, 210042, China

    Jianchun Jiang

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  1. Guodong Wang
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  2. Jianchun Jiang
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Correspondence to Jianchun Jiang.

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Wang, G., Jiang, J. Quantitative analysis porous structure of activated carbon with classical density functional theory. Adsorption 23, 1023–1031 (2017). https://doi.org/10.1007/s10450-017-9904-3

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