Reactivity of Amorphous Carbon Surfaces

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.author Caro, Miguel A.
dc.contributor.author Aarva, Anja
dc.contributor.author Deringer, Volker L.
dc.contributor.author Csányi, Gábor
dc.contributor.author Laurila, Tomi
dc.date.accessioned 2018-12-10T10:10:46Z
dc.date.available 2018-12-10T10:10:46Z
dc.date.issued 2018
dc.identifier.citation Caro , M A , Aarva , A , Deringer , V L , Csányi , G & Laurila , T 2018 , ' Reactivity of Amorphous Carbon Surfaces : Rationalizing the Role of Structural Motifs in Functionalization Using Machine Learning ' Chemistry of Materials . DOI: 10.1021/acs.chemmater.8b03353 en
dc.identifier.issn 0897-4756
dc.identifier.issn 1520-5002
dc.identifier.other PURE UUID: 17857f69-1819-4c5d-990a-a4dcbc0acf7f
dc.identifier.other PURE ITEMURL: https://research.aalto.fi/en/publications/reactivity-of-amorphous-carbon-surfaces(17857f69-1819-4c5d-990a-a4dcbc0acf7f).html
dc.identifier.other PURE LINK: http://www.scopus.com/inward/record.url?scp=85054154265&partnerID=8YFLogxK
dc.identifier.other PURE FILEURL: https://research.aalto.fi/files/29787169/ELEC_Caro_etal_Reactivity_of_Amorphous_ChemMat_30_7446.pdf
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/34934
dc.description.abstract Systematic atomistic studies of surface reactivity for amorphous materials have not been possible in the past because of the complexity of these materials and the lack of the computer power necessary to draw representative statistics. With the emergence and popularization of machine learning (ML) approaches in materials science, systematic (and accurate) studies of the surface chemistry of disordered materials are now coming within reach. In this paper, we show how the reactivity of amorphous carbon (a-C) surfaces can be systematically quantified and understood by a combination of ML interatomic potentials, ML clustering techniques, and density functional theory calculations. This methodology allows us to process large amounts of atomic data to classify carbon atomic motifs on the basis of their geometry and quantify their reactivity toward hydrogen- and oxygen-containing functionalities. For instance, we identify subdivisions of sp and sp2 motifs with markedly different reactivities. We therefore draw a comprehensive, both qualitative and quantitative, picture of the surface chemistry of a-C and its reactivity toward -H, -O, -OH, and -COOH. While this paper focuses on a-C surfaces, the presented methodology opens up a new systematic and general way to study the surface chemistry of amorphous and disordered materials. en
dc.format.extent 10
dc.format.mimetype application/pdf
dc.language.iso en en
dc.relation.ispartofseries Chemistry of Materials en
dc.rights openAccess en
dc.subject.other Chemistry(all) en
dc.subject.other Chemical Engineering(all) en
dc.subject.other Materials Chemistry en
dc.subject.other 113 Computer and information sciences en
dc.subject.other 116 Chemical sciences en
dc.subject.other 216 Materials engineering en
dc.title Reactivity of Amorphous Carbon Surfaces en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.contributor.department Department of Applied Physics
dc.contributor.department Department of Electrical Engineering and Automation
dc.contributor.department University of Cambridge
dc.subject.keyword Chemistry(all)
dc.subject.keyword Chemical Engineering(all)
dc.subject.keyword Materials Chemistry
dc.subject.keyword 113 Computer and information sciences
dc.subject.keyword 116 Chemical sciences
dc.subject.keyword 216 Materials engineering
dc.identifier.urn URN:NBN:fi:aalto-201812105949
dc.identifier.doi 10.1021/acs.chemmater.8b03353
dc.type.version publishedVersion


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