The interactions of CO<sub>2</sub>, amino acids, cellulose, and other carbon bearing species with environmental interfaces is fundamental to understanding carbon sequestration. Plant matter may decay and quite rapidly decompose to CO<sub>2 </sub>to rejoin the atmosphere, or components of the organic matter may interact with clay minerals to be captured in the soil for long periods of time.  In this work, theoretical frameworks for obtaining the free energies of adsorption of these species to crystalline surfaces were explored. As a first step, cluster models of alpha quartz, kaolinite and montmorillonite were developed with first-principles electronic structure density-functional theory calculations using Gaussian, and their interactions with small molecules and water were established. The periodic nature of the surfaces was then taken into account using density-functional theory, plane waves, and pseudopotentials with the Quantum ESPRESSO suite.

Modeling interactions of carbon bearing species on mineral surfaces

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