Microstructure-Dependent Gas Adsorption: Accurate Predictions of Methane Uptake in Nanoporous Carbons

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• 作者：Yungok Ihm ; Valentino R. Cooper ; Nidia C. Gallego ; Cristian I. Contescu ; James R. Morris
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2014
• 出版时间：January 14, 2014
• 年：2014
• 卷：10
• 期：1
• 页码：1-4
• 全文大小：269K
• ISSN：1549-9626

文摘

We present a framework for rapidly predicting gas adsorption properties based on van der Waals density functional calculations and thermodynamic modeling. Utilizing this model and experimentally determined pore size distributions, we are able to accurately predict uptakes in five activated carbon materials without empirical potentials or lengthy simulations. Our results demonstrate that materials with smaller pores and higher heats of adsorption can still have poor adsorption characteristics due to relatively low densities of highly adsorbent pores.