Desorption of n-alkanes from graphene: a van der Waals density functional study

Abstract

A recent study of temperature programmed desorption (TPD) measurements of small n-alkanes (CNH2N+2) from C(0001) deposited on Pt(111) shows a linear relationship of the desorption energy with increasing n-alkane chain length. We here present a van der Waals density functional study of the desorption barrier energy of the ten smallest n-alkanes (N = 1 to 10) from graphene. We find linear scaling with N, including a nonzero intercept with the energy axis, i.e., an offset at the extrapolation to N = 0. This calculated offset is quantitatively similar to the results of the TPD measurements. From further calculations of the polyethylene polymer we offer a suggestion for the origin of the offset.

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References in corpus (4)

• Potassium intercalation in graphite: A van der Waals density-functional study
• Towards a working density-functional theory for polymers: First-principles determination of the polyethylene crystal structure
• Rings sliding on a honeycomb network: Adsorption contours, interactions, and assembly of benzene on Cu(111)
• Nature and strength of bonding in a crystal of semiconducting nanotubes: van der Waals density functional calculations and analytical results

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