The role of metal adatoms in a surface-assisted cyclodehydrogenation reaction on a gold surface
JSON Export
{
"created": "2022-11-14T09:56:17.584820+00:00",
"revision": 4,
"metadata": {
"doi": "10.24435/materialscloud:b8-bk",
"references": [
{
"doi": "10.1002/anie.202212354",
"type": "Journal reference",
"citation": "J. Bj\u00f6rk, C. S\u00e1nchez-S\u00e1nchez, Q. Chen, C. A. Pignedoli, J. Rosen, P. Ruffieux, X. Feng, A. Narita, K. M\u00fcllen, R. Fasel, Angew. Chem. Int. Ed. 61, e202212354 (2022)"
}
],
"_oai": {
"id": "oai:materialscloud.org:1537"
},
"keywords": [
"on surface synthesis",
"DFT",
"MARVEL",
"STM",
"graphene nanoribbons"
],
"is_last": true,
"publication_date": "Nov 24, 2022, 23:24:06",
"owner": 26,
"license_addendum": null,
"contributors": [
{
"givennames": "Jonas",
"email": "jonas.bjork@liu.se",
"familyname": "Bj\u00f6rk",
"affiliations": [
"Department of Physics, Chemistry and Biology, IFM, Link\u00f6ping University, 58183 Link\u00f6ping, Sweden"
]
},
{
"givennames": "Carlos",
"familyname": "S\u00e1nchez-S\u00e1nchez",
"affiliations": [
"Empa, Swiss Federal Laboratories for Materials Science and Technology, nanotech@surfaces Laboratory, 8600 Du\u0308bendorf, Switzerland",
"ESISNA group, Materials Science Factory, Institute of Material Science of Madrid (ICMM\u2013CSIC), Sor Juana In\u00e9s de la Cruz 3, 28049 Madrid, Spain"
]
},
{
"givennames": "Qiang",
"familyname": "Chen",
"affiliations": [
"Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany",
"Current address: Department of Chemistry, University of Oxford, Chemistry Research Laboratory, Oxford, OX1 3TA UK"
]
},
{
"givennames": "Carlo A.",
"email": "carlo.pignedoli@empa.ch",
"familyname": "Pignedoli",
"affiliations": [
"Empa, Swiss Federal Laboratories for Materials Science and Technology, nanotech@surfaces Laboratory, 8600 Du\u0308bendorf, Switzerland"
]
},
{
"givennames": "Johanna",
"familyname": "Rosen",
"affiliations": [
"Department of Physics, Chemistry and Biology, IFM, Link\u00f6ping University, 58183 Link\u00f6ping, Sweden"
]
},
{
"givennames": "Pascal",
"familyname": "Ruffieux",
"affiliations": [
"Empa, Swiss Federal Laboratories for Materials Science and Technology, nanotech@surfaces Laboratory, 8600 Du\u0308bendorf, Switzerland"
]
},
{
"givennames": "Xinliang",
"familyname": "Feng",
"affiliations": [
"Faculty of Chemistry and Food Chemistry & Center for Advancing Electronics Dresden, Technische Universit\u00e4t Dresden, 01062 Dresden, Germany"
]
},
{
"givennames": "Akimitsu",
"familyname": "Narita",
"affiliations": [
"Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany",
"Organic and Carbon Nanomaterials Unit, Okinawa Institute of Science and Technology Graduate University, 1919-1 Tancha, Onna-son, Kunigami-gun, Okinawa, 904-0495 Japan"
]
},
{
"givennames": "Klaus",
"familyname": "M\u00fcllen",
"affiliations": [
"Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany"
]
},
{
"givennames": "Roman",
"email": "roman.fasel@empa.ch",
"familyname": "Fasel",
"affiliations": [
"Empa, Swiss Federal Laboratories for Materials Science and Technology, nanotech@surfaces Laboratory, 8600 Du\u0308bendorf, Switzerland",
"Department of Chemistry, Biochemistry and Pharmaceutical Sciences, University of Bern, Freiestrasse 3, 3012 Bern, Switzerland"
]
}
],
"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.",
"title": "The role of metal adatoms in a surface-assisted cyclodehydrogenation reaction on a gold surface",
"edited_by": 26,
"license": "Creative Commons Attribution 4.0 International",
"id": "1537",
"_files": [
{
"key": "calculations.aiida",
"description": "Archive file containing AiiDA nodes for inputs and outputs of the CP2K calculations supporting the results",
"size": 1974009959,
"checksum": "md5:4ea857800584545ee295cae2df3846e3"
}
],
"mcid": "2022.158",
"version": 1,
"status": "published",
"conceptrecid": "1536"
},
"updated": "2023-01-27T07:38:07.937863+00:00",
"id": "1537"
}