期刊
CHEMPHYSCHEM
卷 13, 期 3, 页码 774-779出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201100864
关键词
computational chemistry; graphene; radicals; reaction mechanisms; transition states
资金
- National Basic Research Program of China (973 Program) [2012CB932800]
- National Key Basic Research and Development Program of China [2010CB327701]
- National Natural Science Foundation of China [20773054, 21073074]
- Ministry of Education [20070183028]
- Excellent Young Teacher Foundation of Ministry of Education of China
- Excellent Young People Foundation of Jilin Province [20050103]
- Program for New Century Excellent Talents in University (NCET)
Many outstanding properties of graphene are blocked by the existence of structural defects. Herein, we propose an important healing mechanism for the growth of graphene, which is produced via plasma-enhanced chemical vapor decomposition (PECVD), that is, the healing of graphene with single vacancies by decomposed CH4 (hydrocarbon radical CHx, x=1, 2, 3). The healing processes undergo three evolutionary steps: 1) the chemisorption of the hydrocarbon radicals, 2) the incorporation of the C atom of the hydrocarbon radicals into the defective graphene, accompanied by the adsorption of the leaving H atom on the graphene surface, 3) the removal of the adsorbed H atom and H2 molecule to generate the perfect graphene. The overall healing processes are barrierless, with a huge released heat of 530.79, 290.67, and 159.04 kcal?mol-1, respectively, indicative of the easy healing of graphene with single vacancies by hydrocarbon radicals. Therefore, the good performance of the PECVD method for the generation of graphene might be ascribed to the dual role of the CHx (x=1, 2, 3) species, acting both as carbon source and as defect healer.
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