Superhydrogenation of pentacene: The reactivity of zigzag-edges

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

Documents

DOI

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.

Original languageEnglish
JournalPhysical Chemistry Chemical Physics
Volume22
Issue3
Pages (from-to)1557-1565
Number of pages9
ISSN1463-9076
DOIs
Publication statusPublished - Jan 2020

See relations at Aarhus University Citationformats

Download statistics

No data available

ID: 187269326