Understanding heterogeneous growth mechanisms at graphene edges: a theoretical study on acetylene deposition and mechanistic analysis-Reference-Cited by-同舟云学术

Understanding heterogeneous growth mechanisms at graphene edges: a theoretical study on acetylene deposition and mechanistic analysis

Published:2024 Issue:9 Volume:9 Page:2505-2519
ISSN:2058-9883
Container-title:Reaction Chemistry & Engineering
language:en
Short-container-title:React. Chem. Eng.

Author:

Giudici C.¹^ORCID,Contaldo G.²^ORCID,Ferri M.²^ORCID,Pratali Maffei L.¹^ORCID,Bracconi M.²^ORCID,Pelucchi M.¹^ORCID,Maestri M.²^ORCID

Affiliation:

1. CRECK Modeling Laboratory, Dipartimento di Chimica, Materiali e Ingegneria Chimica, Politecnico di Milano, Piazza L. Da Vinci 32, Milan, Italy

2. Laboratory of Catalysis and Catalytic Processes, Dipartimento di Energia, Politecnico di Milano, via La Masa 34, 20156, Milano, Italy

Abstract

DFT and CI-NEB are used to investigate potential energy surfaces and determine rate constants of C2H2 deposition on graphene edges. Chemical lumping enables implementation of the proposed rate constants in pyrocarbon deposition kinetic models.

Funder

European Commission

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/RE/D4RE00096J

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