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Relationship between the highest occupied molecular orbital (HOMO) electron density of adsorption sites on carbon and the Freundlich exponent by A.K Oskouie; Y Miura; E.G Furuya; K.E Noll is a Materials Science article available to read on EtoBox.

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This paper discusses the relationship between the electron density for various groups of phenolic compounds and their adsorption capacity on activated carbon. Chloro-and nitrophenols were used as test adsorbates, and as-received or HNO -modified granular activated carbon (GAC) samples were used as adsorbents. The isotherms for these systems were 3 determined by the batch bottle technique. The highest occupied molecular orbital (HOMO) electron density at the adsorption site was estimated using the CAChE program, and a relationship between the Freundlich exponent 1 /n and the HOMO density of the adsorbent was found by combining the experimental and computational results for the modified GAC. The 1 / n Freundlich equation is described as: n 5 k(C) , where n , k, C, 1/n are the weight of adsorbate per weight of adsorbent ads ads 21 21 (g g ), the Freundlich coefficient, the concentration of adsorbate in bulk solution (g l ), and the Freundlich exponent, respectively. The value of the Freundlich exponent 1 /n for the systems investigated decreased linearly with an increase in 'adsorbent' HOMO density. The HOMO electron density of both the adsorbate and the adsorbent were the major facto

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Author

A.K Oskouie; Y Miura; E.G Furuya; K.E Noll

Publisher

Elsevier Science; Elsevier ; Elsevier Ltd.; Elsevier BV (ISSN 0008-6223)

Published

2002

Language

EN

Field

Materials Science (Physical Sciences)