Enhanced chemical reactions of oxygen at grain boundaries in polycrystalline graphene

Polyhedron

Volumn 64, Issue , 2013, Pages 158-162

  Wang, Bin ^a   Puzyrev, Yevgeniy S ^a   Pantelides, Sokrates T ^a,b,c  

^a VANDERBILT UNIVERSITY   (United States)

^b VANDERBILT UNIVERSITY   (United States)

^c OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

Density functional theory; Grain boundaries; Graphene; Oxygen

Indexed keywords

GRAIN BOUNDARIES; GRAPHENE; INTELLIGENT SYSTEMS; MONTE CARLO METHODS; OXYGEN; OXYGEN VACANCIES; POLYCRYSTALLINE MATERIALS; PROCESS CONTROL;

DENSITY-FUNCTIONAL-THEORY; FIRST PRINCIPLE CALCULATIONS; GRAIN-BOUNDARIES; KINETIC MONTE CARLO SIMULATION; OXYGEN ADATOMS; OXYGEN BINDING; OXYGEN DIFFUSION; OXYGEN REACTION; POLYCRYSTALLINE GRAPHENE; POTENTIAL REACTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 84884815607     PISSN: 02775387     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.poly.2013.03.032     Document Type: Article

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