期刊
CARBON
卷 182, 期 -, 页码 203-213出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.carbon.2021.05.052
关键词
Graphene; Fullerenes; Carbonaceous particles; Kinetic Monte Carlo model
资金
- National Research Foundation, Prime Minister's Office, Singapore under its Campus for Research Excellence and Technological Enterprise (CREATE) programme
- CONACYT Cambridge Scholarship
- National Council of Science and Technology
- Cambridge Commonwealth Trust
- Gates Cambridge Scholarship [OPP1144]
- Alexander von Humboldt foundation
- EPSRC [EP/R029369/1]
- ARCHER
The growth of carbonaceous materials was studied using a Kinetic Monte Carlo model, revealing four different carbon growth regions associated with the formation of various carbonaceous products. Different mole fractions of atomic and molecular oxygen impact the formation of products, and the production and consumption of partially-embedded five-member rings explain the observed structure formations.
The growth of carbonaceous materials was studied using a Kinetic Monte Carlo model that captures the growth and oxidation of six-member and partially-embedded five-member rings. A novel algorithm was used to resolve the migration of partially-embedded five-member rings. Circumcoronene molecules were grown at 1500 K and 1 atm in the presence of varying mole fractions of atomic and molecular oxygen and constant mole fractions of hydrogen and acetylene. Four regions of carbon growth associated with different carbonaceous products were identified. Graphene was formed in the presence of high mole fractions of atomic oxygen 10(-4) < X-O <= 10(-2)). Fullerenes were formed in the presence of low mole fractions of atomic oxygen and high mole fractions of molecular oxygen (X-O < 10(-4) and 10(-2) < X-O2 <= 10(-1)). Low mole fractions of both atomic and molecular oxygen (X-O < 10(-4) and X-O2 <= 10(-2)) resulted in structures that became curved as time progressed. Small structures were found at the highest mole fractions of atomic oxygen (X-O > 10(-2)). The production and consumption of partially-embedded five-member rings appear to explain the formation of the observed structures. The oxidation of partially-embedded five-member rings produces armchair sites that grow to form flat graphenic structures. Formation and subsequent embedding of partially-embedded five-member rings result in curved structures that resemble fullerenes. (C) 2021 Elsevier Ltd. All rights reserved.
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