Find

Department of Physics and Astronomy

Rijutha Jaganathan

Superhydrogenation of pentacene: The reactivity of zigzag-edges

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review

Standard

Superhydrogenation of pentacene : The reactivity of zigzag-edges. / Campisi, Dario; Simonsen, Frederik Doktor S.; Thrower, John D. et al.

In: Physical Chemistry Chemical Physics, Vol. 22, No. 3, 01.2020, p. 1557-1565.

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review

Vancouver

Campisi D, Simonsen FDS, Thrower JD , Jaganathan R , Hornekær L, Martinazzo R et al. Superhydrogenation of pentacene: The reactivity of zigzag-edges. Physical Chemistry Chemical Physics. 2020 Jan;22(3):1557-1565. doi: 10.1039/c9cp05440e

Author

Campisi, Dario ; Simonsen, Frederik Doktor S. ; Thrower, John D. et al. / Superhydrogenation of pentacene : The reactivity of zigzag-edges. In: Physical Chemistry Chemical Physics. 2020 ; Vol. 22, No. 3. pp. 1557-1565.

Bibtex

@article{10a948e7e94648f9b3ad1cdbf2417283,

title = "Superhydrogenation of pentacene: The reactivity of zigzag-edges",

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.",

author = "Dario Campisi and Simonsen, {Frederik Doktor S.} and Thrower, {John D.} and Rijutha Jaganathan and Liv Hornek{\ae}r and Rocco Martinazzo and Tielens, {Alexander G.G.M.}",

year = "2020",

month = jan,

doi = "10.1039/c9cp05440e",

language = "English",

volume = "22",

pages = "1557--1565",

journal = "Physical Chemistry Chemical Physics",

issn = "1463-9076",

publisher = "ROYAL SOC CHEMISTRY",

number = "3",

}

RIS

TY - JOUR

T1 - Superhydrogenation of pentacene

T2 - The reactivity of zigzag-edges

AU - Campisi, Dario

AU - Simonsen, Frederik Doktor S.

AU - Thrower, John D.

AU - Jaganathan, Rijutha

AU - Hornekær, Liv

AU - Martinazzo, Rocco

AU - Tielens, Alexander G.G.M.

PY - 2020/1

Y1 - 2020/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85078555498&partnerID=8YFLogxK

U2 - 10.1039/c9cp05440e

DO - 10.1039/c9cp05440e

M3 - Journal article

C2 - 31872819

AN - SCOPUS:85078555498

VL - 22

SP - 1557

EP - 1565

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 3

ER -