Ethylene dissociation on Ni3Al (111)

Li, Junning and Wang, Yu and Curcio, Davide and Lizzit, Silvano and Baraldi, Alessandro and Kantorovich, Lev and Floris, Andrea (2017) Ethylene dissociation on Ni3Al (111). Journal of Physical Chemistry C . ISSN 1932-7447

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Item Type:Article
Item Status:Live Archive

Abstract

Combining density functional theory, Nudged Elastic Band and high-energy resolution x-ray photoelectron spectroscopy experiments, we study the early stages and reaction pathways whereby ethylene molecules decompose on Ni3Al (111) prior to graphene nucleation and growth. After characterizing stable configurations of ethylene on the surface, and of all intermediate products leading to carbon species, we calculate energy barriers for all relevant processes, including dehydrogenation, isomerization, C-C cleavage and their respective inverse reactions. This quantitative analysis helps in identifying the most probable reaction pathways. The combination of temperature dependent C 1s core level photoelectron spectroscopy measurements and of core level shift calculations for all the different species investigated allow us to understand the temperature evolution of the surface species, and to identify the whole reaction mechanism. Combined analysis of this kind is useful for understanding which species are present on the surface at various temperatures during chemical vapor deposition graphene growth experiments.

Keywords:bimetallic surfaces, alloys, ethylene, graphene, on-surface synthesis, density functional theory, nudged elastic band, catalysis
Subjects:F Physical Sciences > F320 Chemical Physics
F Physical Sciences > F170 Physical Chemistry
F Physical Sciences > F343 Computational Physics
Divisions:College of Science > School of Mathematics and Physics
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ID Code:26887
Deposited On:05 Apr 2017 14:27

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