Mechanism of Metal Intercalation under Graphene through Small Vacancy Defects

dc.contributor.author Thiel, Patricia
dc.contributor.author Liu, Xiaojie
dc.contributor.author Wang, Cai-Zhuang
dc.contributor.author Han, Yong
dc.contributor.author Evans, James
dc.contributor.author Lii-Rosales, Ann
dc.contributor.author Evans, James
dc.contributor.author Thiel, Patricia
dc.contributor.department Ames National Laboratory
dc.contributor.department Physics and Astronomy
dc.contributor.department Materials Science and Engineering
dc.contributor.department Chemistry
dc.date 2021-04-15T17:44:59.000
dc.date.accessioned 2021-04-29T23:40:15Z
dc.date.available 2021-04-29T23:40:15Z
dc.date.embargo 2022-03-22
dc.date.issued 2021-03-22
dc.description.abstract <p>Metal intercalation under graphene has attracted extensive experimental and theoretical research because of its capability to manipulate the electronic structure and properties of graphene. However, the pathways and mechanisms of intercalation are still not well understood. Here, we systematically investigate the intercalation process of metal atoms through graphene vacancies using first-principles calculations. We show that the energy barrier for metal atom penetration through the vacancies in graphene is small as long as the size of the vacancy is larger than a mono-vacancy. However, metal atoms are strongly bonded to the vacancy so that the detachment energy of a metal atom from the vacancy is extremely high. This inhibits the diffusion of the metal atom into the gallery beneath the surface to complete the intercalation process. On the other hand, our calculation results show that the detachment energy of a metal atom from a metal dimer at small vacancy defects is significantly reduced, making intercalation much easier. Therefore, the key step limiting the intercalation process is the detachment of the metal atoms from vacancy defects. This finding from our study provides useful insight into the defect-assisted intercalation mechanism.</p>
dc.identifier archive/lib.dr.iastate.edu/ameslab_manuscripts/880/
dc.identifier.articleid 1885
dc.identifier.contextkey 22487849
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath ameslab_manuscripts/880
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/104522
dc.language.iso en
dc.relation.ispartofseries IS-J 10453
dc.source.bitstream archive/lib.dr.iastate.edu/ameslab_manuscripts/880/IS_J_10453.pdf|||Sat Jan 15 02:17:26 UTC 2022
dc.source.uri 10.1021/acs.jpcc.1c00814
dc.subject.disciplines Materials Chemistry
dc.subject.disciplines Physical Chemistry
dc.subject.disciplines Physics
dc.subject.keywords defective graphene
dc.subject.keywords first-principle calculations
dc.subject.keywords detachment barrier
dc.subject.keywords penetration barrier
dc.subject.keywords intercalation
dc.title Mechanism of Metal Intercalation under Graphene through Small Vacancy Defects
dc.type article
dc.type.genre article
dspace.entity.type Publication
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