Jonas Björk^1*, Carlos Sánchez-Sánchez^2,3, Qiang Chen^4,5, Carlo A. Pignedoli^2*, Johanna Rosen¹, Pascal Ruffieux², Xinliang Feng⁶, Akimitsu Narita^4,7, Klaus Müllen⁴, Roman Fasel^2,8*

1 Department of Physics, Chemistry and Biology, IFM, Linköping University, 58183 Linköping, Sweden

2 Empa, Swiss Federal Laboratories for Materials Science and Technology, nanotech@surfaces Laboratory, 8600 Dübendorf, Switzerland

3 ESISNA group, Materials Science Factory, Institute of Material Science of Madrid (ICMM–CSIC), Sor Juana Inés de la Cruz 3, 28049 Madrid, Spain

4 Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany

5 Current address: Department of Chemistry, University of Oxford, Chemistry Research Laboratory, Oxford, OX1 3TA UK

6 Faculty of Chemistry and Food Chemistry & Center for Advancing Electronics Dresden, Technische Universität Dresden, 01062 Dresden, Germany

7 Organic and Carbon Nanomaterials Unit, Okinawa Institute of Science and Technology Graduate University, 1919-1 Tancha, Onna-son, Kunigami-gun, Okinawa, 904-0495 Japan

8 Department of Chemistry, Biochemistry and Pharmaceutical Sciences, University of Bern, Freiestrasse 3, 3012 Bern, Switzerland

* Corresponding authors emails: jonas.bjork@liu.se, carlo.pignedoli@empa.ch, roman.fasel@empa.ch

DOI10.24435/materialscloud:b8-bk [version v1]

Publication date: Nov 24, 2022

How to cite this record

Jonas Björk, Carlos Sánchez-Sánchez, Qiang Chen, Carlo A. Pignedoli, Johanna Rosen, Pascal Ruffieux, Xinliang Feng, Akimitsu Narita, Klaus Müllen, Roman Fasel, The role of metal adatoms in a surface-assisted cyclodehydrogenation reaction on a gold surface, Materials Cloud Archive 2022.158 (2022), https://doi.org/10.24435/materialscloud:b8-bk

Description

Dehydrogenation reactions are key steps in many metal-catalyzed chemical processes and in the on-surface synthesis of atomically precise nanomaterials. The principal role of the metal substrate in these reactions is undisputed, but the role of metal adatoms remains, to a large extent, unanswered, particularly on gold substrates. In a recent publication, we discuss their importance by studying the surface-assisted cyclodehydrogenation on Au(111) as an ideal model case. We choose a polymer theoretically predicted to give one of two cyclization products depending on the presence or absence of gold adatoms. Scanning probe microscopy experiments observe only the product associated with adatoms. We challenge the prevalent understanding of surface-assisted cyclodehydrogenation, unveiling the catalytic role of adatoms and their effect on regioselectivity. The study adds new perspectives to the understanding of metal catalysis and the design of on-surface synthesis protocols for novel carbon nanomaterials. The record contains data for the CP2K-based calculations that support the results.

Materials Cloud sections using this data

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File name	Size	Description
calculations.aiida MD5md5:4ea857800584545ee295cae2df3846e3 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	1.8 GiB	Archive file containing AiiDA nodes for inputs and outputs of the CP2K calculations supporting the results

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External references

Keywords

on surface synthesis DFT MARVEL STM graphene nanoribbons