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HomeApplied Mechanics and MaterialsApplied Mechanics and Materials Vols. 444-445Establishing DFT-Based Linear Free Energy...

Establishing DFT-Based Linear Free Energy Relationships for the Study of Organo-Mineral Complexes in Soil Carbon Pool - The Sorption Mechanisms of Organic Acids with Iron Oxides

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Abstract:

Density functional theory and the hard and soft acid-base theory are widely used in quantum mechanics and computational chemistry. This article combined them to describe the iron oxide adsorption of humic acid free energy relationship, and predict the free energy relationship equation, which plays an important role for the study of the formation mechanism of organo-mineral complexes in soil carbon sequestration.

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Advances in Computational Modeling and Simulation

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Periodical:

Applied Mechanics and Materials (Volumes 444-445)

Pages:

1726-1731

DOI:

https://doi.org/10.4028/www.scientific.net/AMM.444-445.1726

Citation:

Cite this paper

Online since:

October 2013

Authors:

Jie Xu

Keywords:

Density Functional Theory (DFT), Fukui Function, HSAB Theory, Iron Oxide, Linear Free Energy Relationship, Organic Acid, Surface Complexation Model

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