Related Researcher

Author's Photo

Park, Noejung
Computational Physics & Electronic Structure Lab
Research Interests
  • Electronic structure calculation, computational physics, computational material science


Effect of Shuttling Catalyst on the Migration of Hydrogen Adatoms: A Strategy for the Facile Hydrogenation of Graphene

DC Field Value Language Han, Sang Soo ko Kim, Hyungjun ko Park, Noejung ko 2014-04-10T01:34:00Z - 2013-06-13 ko 2011-12 -
dc.identifier.citation JOURNAL OF PHYSICAL CHEMISTRY C, v.115, no.50, pp.24696 - 24701 ko
dc.identifier.issn 1932-7447 ko
dc.identifier.uri -
dc.identifier.uri ko
dc.description.abstract Using density functional theory calculations, we have investigated a strategy for the facile hydrogenation of graphene. We show that the presence of polar hydride molecules, such as H(2)O, HF, and NH(3) (physisorbed molecules that mediate/assist the migration of atomic H adatoms on graphene, named "shuttle gases" in the present work), can provide a favorable catalytic effect (lowering the H migration barrier) and a favorable thermodynamic effect (activating the direct transition to the second-nearest-neighbor site). In comparison with the widely known fact that the migration of chemisorbed H is kinetically unfavorable on graphene, this mechanism for shuttling catalysis provides an easier migration channel. We propose that randomly distributed hydrogen adatoms on graphene can transform into a compactly aggregated hydrogenation domain (similar to graphane, as suggested in the literature) by heat treatment in the presence of a shuttling catalyst. ko
dc.description.statementofresponsibility close -
dc.language ENG ko
dc.publisher AMER CHEMICAL SOC ko
dc.subject Catalytic effects ko
dc.subject Density functional theory calculations ko
dc.subject Direct transition ko
dc.subject H migration ko
dc.subject Hydrogen adatoms ko
dc.subject Physisorbed molecules ko
dc.subject Randomly distributed ko
dc.subject Second-nearest-neighbor ko
dc.subject Thermodynamic effect ko
dc.title Effect of Shuttling Catalyst on the Migration of Hydrogen Adatoms: A Strategy for the Facile Hydrogenation of Graphene ko
dc.type ARTICLE ko
dc.identifier.scopusid 2-s2.0-84863116480 ko
dc.identifier.wosid 000297947700034 ko
dc.type.rims ART ko
dc.description.wostc 12 *
dc.description.scopustc 10 * 2014-10-18 * 2014-07-12 *
dc.identifier.doi 10.1021/jp209934z ko
Appears in Collections:
SNS_Journal Papers

find_unist can give you direct access to the published full text of this article. (UNISTARs only)

Show simple item record


  • mendeley


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.