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Issue 3, 2020
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Superhydrogenation of pentacene: the reactivity of zigzag-edges

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Abstract

Investigating the hydrogenation of carbonaceous materials is of interest in a wide range of research areas including electronic device development, hydrogen storage, and, in particular, astrocatalytic formation of molecular hydrogen in the universe. Polycyclic Aromatic Hydrocarbons (PAHs) are ubiquitous in space, locking up close to 15% of the elementary carbon. We have used thermal desorption measurements to study the hydrogenation sequence of pentacene from adding one additional H to the fully hydrogenated pentacene species. The experiments reveal that hydrogenated species with an even number of excess H atoms are highly preferred over hydrogenated species with an odd number of H atoms. In addition, the experiments show that specific hydrogenation states of pentacene with 2, 4, 6, 10, 16 and 22 extra H atoms are preferred over other even numbers. We have investigated the structural stability and activation energy barriers for the superhydrogenation of pentacene using Density Functional Theory. The results reveal a preferential hydrogenation pattern set by the activation energy barriers of the hydrogenation steps. Based on these studies, we formulate simple concepts governing the hydrogenation that apply equally well for different PAHs.

Graphical abstract: Superhydrogenation of pentacene: the reactivity of zigzag-edges

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Article information


Submitted
04 Oct 2019
Accepted
16 Dec 2019
First published
16 Dec 2019

This article is Open Access

Phys. Chem. Chem. Phys., 2020,22, 1557-1565
Article type
Paper

Superhydrogenation of pentacene: the reactivity of zigzag-edges

D. Campisi, F. D. S. Simonsen, J. D. Thrower, R. Jaganathan, L. Hornekær, R. Martinazzo and A. G. G. M. Tielens, Phys. Chem. Chem. Phys., 2020, 22, 1557
DOI: 10.1039/C9CP05440E

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