Quantum-mechanical study of interaction between polycarbonate and M0.5Al0.5N(0 0 1) surfaces (M = Ti, V, Cr)

Denis Music,Holger Rueß,Jochen M. Schneider

Applied Surface Science（2020）

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摘要

•Interaction of polycarbonate with M0.5Al0.5N(0 0 1) surfaces (M = Ti, V, Cr) is investigated.•All functional groups of polycarbonate are considered.•While benzene, phenol, and propane exhibit low affinity, carbonic acid reacts strongly.•The absolute value of the adsorption energy for carbonic acid decreases as Ti is replaced with V and Cr.•These results are relevant for extrusion and molding of polycarbonate.

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关键词

Polycarbonate,Cubic nitrides,Surface interaction,Density functional theory

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